Simulation files are organised according to the diffent pH condtions:
ph3 --> pH=3
ph5 --> pH=5
ph6.5 --> pH=6.5
Subfolders contain simulation results using different amine types (E) and different initial configurations (sim), according to the following nomenclature:
E2 --> NNNNNN
E3 --> NnNNNN
E4 --> NNnNNN
E5 --> NnNnNN
E9 --> NnNNnN
E10 --> nNnNnN
E11 --> NnnNnN
m-PEHA --> methylated analogue of PEHA
where N is a ionised nitrogen (N+) and n an unionised nitrogen (N0), see Table S8.
sim01 --> small box with amine close to the surface
sim02 --> small box with amine away from the surface
sim03 --> big box with amine away from the surface
sim04 --> bog box with amine close to the surface
Simulations files in folder ModelValidation are organised according to the different force field and water model used:
CHARMM_with_spc --> CHARMM force field with spc water model
CHARMM_with_spc-e --> CHARMM force field with spc-e water model
OPLS_nonbonded_with_spc --> OPLS force field with additional nonbond parameters and spc water model
OPLS_nonbonded_with_spc-e --> OPLS force field with additional nonbond parameters and spc-e water model
Subfolders contain simulations results for the three system simulated to calculate the heat of immersion:
vacuum --> system with silica surface in vacuum
water --> system with only water
with_water --> system with silica surface in water
Below is a comprehensive list of the folder structure and all files included in the dataset.
ModelValidation/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc-e/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc-e/em.mdp (deflated 62%)
ModelValidation/OPLS_nonbonded_with_spc-e/npt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/oplsaaff.itp (deflated 88%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/SPC-E.itp (deflated 53%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/SPC-Eff.itp (deflated 41%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/water.gro (deflated 74%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/water.top (deflated 50%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/water_em.gro (deflated 73%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/water_npt.gro (deflated 68%)
ModelValidation/OPLS_nonbonded_with_spc-e/water/water_nvt.gro (deflated 68%)
ModelValidation/OPLS_nonbonded_with_spc-e/nvt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/oplsaaff.itp (deflated 88%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/silica_Q3_4_7OH_0pct_ion.itp (deflated 87%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/SilicaSurface_ff_new.itp (deflated 78%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/SPC-E.itp (deflated 53%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/SPC-Eff.itp (deflated 41%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/surface_0.gro (deflated 75%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/surface_0.top (deflated 46%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/surface_0_npt.gro (deflated 69%)
ModelValidation/OPLS_nonbonded_with_spc-e/with_water/surface_0_nvt.gro (deflated 69%)
ModelValidation/CHARMM_with_spc/ (stored 0%)
ModelValidation/CHARMM_with_spc/em.mdp (deflated 62%)
ModelValidation/CHARMM_with_spc/npt.mdp (deflated 63%)
ModelValidation/CHARMM_with_spc/nvt.mdp (deflated 63%)
ModelValidation/CHARMM_with_spc/vacuum/ (stored 0%)
ModelValidation/CHARMM_with_spc/vacuum/silica_Q3_4_7OH_0pct_ion.itp (deflated 87%)
ModelValidation/CHARMM_with_spc/vacuum/SilicaSurface_ff_new.itp (deflated 77%)
ModelValidation/CHARMM_with_spc/vacuum/surface_0.gro (deflated 71%)
ModelValidation/CHARMM_with_spc/vacuum/surface_0.top (deflated 47%)
ModelValidation/CHARMM_with_spc/vacuum/surface_0_em.gro (deflated 77%)
ModelValidation/CHARMM_with_spc/vacuum/surface_0_nvt.gro (deflated 71%)
ModelValidation/CHARMM_with_spc/water/ (stored 0%)
ModelValidation/CHARMM_with_spc/water/cmap.itp (deflated 79%)
ModelValidation/CHARMM_with_spc/water/em.mdp (deflated 62%)
ModelValidation/CHARMM_with_spc/water/ffbonded.itp (deflated 80%)
ModelValidation/CHARMM_with_spc/water/ffnabonded.itp (deflated 82%)
ModelValidation/CHARMM_with_spc/water/ffnanonbonded.itp (deflated 89%)
ModelValidation/CHARMM_with_spc/water/ffnonbonded.itp (deflated 87%)
ModelValidation/CHARMM_with_spc/water/forceff.itp (deflated 50%)
ModelValidation/CHARMM_with_spc/water/forcefield.itp (deflated 66%)
ModelValidation/CHARMM_with_spc/water/gb.itp (deflated 79%)
ModelValidation/CHARMM_with_spc/water/npt.mdp (deflated 63%)
ModelValidation/CHARMM_with_spc/water/nvt.mdp (deflated 63%)
ModelValidation/CHARMM_with_spc/water/oplsaaff.itp (deflated 88%)
ModelValidation/CHARMM_with_spc/water/spc.itp (deflated 49%)
ModelValidation/CHARMM_with_spc/water/water.gro (deflated 74%)
ModelValidation/CHARMM_with_spc/water/water.top (deflated 47%)
ModelValidation/CHARMM_with_spc/water/water_em.gro (deflated 73%)
ModelValidation/CHARMM_with_spc/water/water_npt.gro (deflated 68%)
ModelValidation/CHARMM_with_spc/water/water_nvt.gro (deflated 68%)
ModelValidation/CHARMM_with_spc/with_water/ (stored 0%)
ModelValidation/CHARMM_with_spc/with_water/cmap.itp (deflated 79%)
ModelValidation/CHARMM_with_spc/with_water/ffbonded.itp (deflated 80%)
ModelValidation/CHARMM_with_spc/with_water/ffnabonded.itp (deflated 82%)
ModelValidation/CHARMM_with_spc/with_water/ffnanonbonded.itp (deflated 89%)
ModelValidation/CHARMM_with_spc/with_water/ffnonbonded.itp (deflated 87%)
ModelValidation/CHARMM_with_spc/with_water/forcefield.itp (deflated 66%)
ModelValidation/CHARMM_with_spc/with_water/gb.itp (deflated 79%)
ModelValidation/CHARMM_with_spc/with_water/silica_Q3_4_7OH_0pct_ion.itp (deflated 87%)
ModelValidation/CHARMM_with_spc/with_water/SilicaSurface_ff_new.itp (deflated 77%)
ModelValidation/CHARMM_with_spc/with_water/spc.itp (deflated 49%)
ModelValidation/CHARMM_with_spc/with_water/surface_0.gro (deflated 75%)
ModelValidation/CHARMM_with_spc/with_water/surface_0.top (deflated 47%)
ModelValidation/CHARMM_with_spc/with_water/surface_0_em.gro (deflated 74%)
ModelValidation/CHARMM_with_spc/with_water/surface_0_npt.gro (deflated 69%)
ModelValidation/CHARMM_with_spc/with_water/surface_0_nvt.gro (deflated 69%)
ModelValidation/CHARMM_with_spc-e/ (stored 0%)
ModelValidation/CHARMM_with_spc-e/em.mdp (deflated 62%)
ModelValidation/CHARMM_with_spc-e/npt.mdp (deflated 63%)
ModelValidation/CHARMM_with_spc-e/water/ (stored 0%)
ModelValidation/CHARMM_with_spc-e/water/cmap.itp (deflated 79%)
ModelValidation/CHARMM_with_spc-e/water/ffbonded.itp (deflated 80%)
ModelValidation/CHARMM_with_spc-e/water/ffnabonded.itp (deflated 82%)
ModelValidation/CHARMM_with_spc-e/water/ffnanonbonded.itp (deflated 89%)
ModelValidation/CHARMM_with_spc-e/water/ffnonbonded.itp (deflated 87%)
ModelValidation/CHARMM_with_spc-e/water/forcefield.itp (deflated 66%)
ModelValidation/CHARMM_with_spc-e/water/gb.itp (deflated 79%)
ModelValidation/CHARMM_with_spc-e/water/spce.itp (deflated 48%)
ModelValidation/CHARMM_with_spc-e/water/water.gro (deflated 74%)
ModelValidation/CHARMM_with_spc-e/water/water.top (deflated 47%)
ModelValidation/CHARMM_with_spc-e/water/water_em.gro (deflated 73%)
ModelValidation/CHARMM_with_spc-e/water/water_nvt.gro (deflated 68%)
ModelValidation/CHARMM_with_spc-e/with_water/ (stored 0%)
ModelValidation/CHARMM_with_spc-e/with_water/cmap.itp (deflated 79%)
ModelValidation/CHARMM_with_spc-e/with_water/ffbonded.itp (deflated 80%)
ModelValidation/CHARMM_with_spc-e/with_water/ffnanonbonded.itp (deflated 89%)
ModelValidation/CHARMM_with_spc-e/with_water/ffnonbonded.itp (deflated 87%)
ModelValidation/CHARMM_with_spc-e/with_water/forcefield.itp (deflated 66%)
ModelValidation/CHARMM_with_spc-e/with_water/gb.itp (deflated 79%)
ModelValidation/CHARMM_with_spc-e/with_water/silica_Q3_4_7OH_0pct_ion.itp (deflated 87%)
ModelValidation/CHARMM_with_spc-e/with_water/SilicaSurface_ff_new.itp (deflated 77%)
ModelValidation/CHARMM_with_spc-e/with_water/spce.itp (deflated 48%)
ModelValidation/CHARMM_with_spc-e/with_water/surface_0.gro (deflated 75%)
ModelValidation/CHARMM_with_spc-e/with_water/surface_0.top (deflated 47%)
ModelValidation/CHARMM_with_spc-e/with_water/surface_0_em.gro (deflated 74%)
ModelValidation/CHARMM_with_spc-e/with_water/surface_0_npt.gro (deflated 69%)
ModelValidation/CHARMM_with_spc-e/with_water/surface_0_nvt.gro (deflated 69%)
ModelValidation/CHARMM_with_spc-e/nvt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc/em.mdp (deflated 62%)
ModelValidation/OPLS_nonbonded_with_spc/npt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/oplsaaff.itp (deflated 88%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/silica_Q3_4_7OH_0pct_ion.itp (deflated 87%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/SilicaSurface_ff_new.itp (deflated 78%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/surface_0.gro (deflated 71%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/surface_0.top (deflated 47%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/surface_0_em.gro (deflated 77%)
ModelValidation/OPLS_nonbonded_with_spc/vacuum/surface_0_nvt.gro (deflated 71%)
ModelValidation/OPLS_nonbonded_with_spc/nvt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc/water/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc/water/em.mdp (deflated 62%)
ModelValidation/OPLS_nonbonded_with_spc/water/npt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc/water/nvt.mdp (deflated 63%)
ModelValidation/OPLS_nonbonded_with_spc/water/oplsaaff.itp (deflated 88%)
ModelValidation/OPLS_nonbonded_with_spc/water/water.gro (deflated 74%)
ModelValidation/OPLS_nonbonded_with_spc/water/water.top (deflated 50%)
ModelValidation/OPLS_nonbonded_with_spc/water/water_em.gro (deflated 73%)
ModelValidation/OPLS_nonbonded_with_spc/water/water_npt.gro (deflated 68%)
ModelValidation/OPLS_nonbonded_with_spc/water/water_nvt.gro (deflated 68%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/ (stored 0%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/oplsaaff.itp (deflated 88%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/silica_Q3_4_7OH_0pct_ion.itp (deflated 87%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/SilicaSurface_ff_new.itp (deflated 78%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/surface_0.gro (deflated 75%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/surface_0.top (deflated 46%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/surface_0_em.gro (deflated 74%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/surface_0_npt.gro (deflated 69%)
ModelValidation/OPLS_nonbonded_with_spc/with_water/surface_0_nvt.gro (deflated 69%)
Simulations_at_different _pH/ (stored 0%)
Simulations_at_different _pH/pH3/ (stored 0%)
Simulations_at_different _pH/pH3/E2/ (stored 0%)
Simulations_at_different _pH/pH3/E2/sim04/ (stored 0%)
Simulations_at_different _pH/pH3/E2/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E2/sim04/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E2/sim04/mix.top (deflated 44%)
Simulations_at_different _pH/pH3/E2/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E2/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/E2/sim04/N6C10.itp (deflated 88%)
Simulations_at_different _pH/pH3/E2/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E2/sim04/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E2/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E2/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E2/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E2/sim01/ (stored 0%)
Simulations_at_different _pH/pH3/E2/sim01/mix.top (deflated 43%)
Simulations_at_different _pH/pH3/E2/sim01/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E2/sim01/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E2/sim01/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E2/sim01/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E2/sim01/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E2/sim01/mix.gro (deflated 74%)
Simulations_at_different _pH/pH3/E2/sim01/N6C10.itp (deflated 88%)
Simulations_at_different _pH/pH3/E2/sim01/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E2/sim01/mix_em.gro (deflated 74%)
Simulations_at_different _pH/pH3/E2/sim01/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH3/E2/sim02/ (stored 0%)
Simulations_at_different _pH/pH3/E2/sim02/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E2/sim02/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E2/sim02/mix.top (deflated 43%)
Simulations_at_different _pH/pH3/E2/sim02/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E2/sim02/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH3/E2/sim02/N6C10.itp (deflated 88%)
Simulations_at_different _pH/pH3/E2/sim02/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E2/sim02/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E2/sim02/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E2/sim02/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E2/sim02/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E3/ (stored 0%)
Simulations_at_different _pH/pH3/E3/sim04/ (stored 0%)
Simulations_at_different _pH/pH3/E3/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E3/sim04/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E3/sim04/mix.top (deflated 43%)
Simulations_at_different _pH/pH3/E3/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E3/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/E3/sim04/NnNNNN.itp (deflated 87%)
Simulations_at_different _pH/pH3/E3/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E3/sim04/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E3/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E3/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E3/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E4/ (stored 0%)
Simulations_at_different _pH/pH3/E4/sim04/ (stored 0%)
Simulations_at_different _pH/pH3/E4/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E4/sim04/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E4/sim04/mix.top (deflated 42%)
Simulations_at_different _pH/pH3/E4/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E4/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/E4/sim04/NNnNNN.itp (deflated 86%)
Simulations_at_different _pH/pH3/E4/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E4/sim04/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E4/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E4/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E4/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E5/ (stored 0%)
Simulations_at_different _pH/pH3/E5/sim01/ (stored 0%)
Simulations_at_different _pH/pH3/E5/sim01/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E5/sim01/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E5/sim01/mix.top (deflated 45%)
Simulations_at_different _pH/pH3/E5/sim01/mix_em.gro (deflated 74%)
Simulations_at_different _pH/pH3/E5/sim01/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH3/E5/sim01/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E5/sim01/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E5/sim01/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E5/sim01/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E5/sim01/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E5/sim01/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E5/sim02/ (stored 0%)
Simulations_at_different _pH/pH3/E5/sim02/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E5/sim02/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E5/sim02/mix.top (deflated 45%)
Simulations_at_different _pH/pH3/E5/sim02/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E5/sim02/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH3/E5/sim02/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E5/sim02/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E5/sim02/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E5/sim02/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E5/sim02/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E5/sim02/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E5/sim03/ (stored 0%)
Simulations_at_different _pH/pH3/E5/sim03/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E5/sim03/mix.gro (deflated 72%)
Simulations_at_different _pH/pH3/E5/sim03/mix.top (deflated 45%)
Simulations_at_different _pH/pH3/E5/sim03/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E5/sim03/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/E5/sim03/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E5/sim03/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E5/sim03/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E5/sim03/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E5/sim03/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E5/sim03/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E5/sim04/ (stored 0%)
Simulations_at_different _pH/pH3/E5/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E5/sim04/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E5/sim04/mix.top (deflated 45%)
Simulations_at_different _pH/pH3/E5/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E5/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/E5/sim04/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E5/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E5/sim04/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E5/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E5/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E5/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E9/ (stored 0%)
Simulations_at_different _pH/pH3/E9/sim01/ (stored 0%)
Simulations_at_different _pH/pH3/E9/sim01/Cl.itp (deflated 57%)
Simulations_at_different _pH/pH3/E9/sim01/mix.gro (deflated 74%)
Simulations_at_different _pH/pH3/E9/sim01/mix.top (deflated 47%)
Simulations_at_different _pH/pH3/E9/sim01/mix_em.gro (deflated 74%)
Simulations_at_different _pH/pH3/E9/sim01/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH3/E9/sim01/NnNNnN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E9/sim01/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E9/sim01/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E9/sim01/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E9/sim01/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E9/sim01/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E9/sim02/ (stored 0%)
Simulations_at_different _pH/pH3/E9/sim02/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E9/sim02/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E9/sim02/mix.top (deflated 47%)
Simulations_at_different _pH/pH3/E9/sim02/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E9/sim02/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH3/E9/sim02/NnNNnN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E9/sim02/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E9/sim02/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E9/sim02/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E9/sim02/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E9/sim02/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/E9/sim03/ (stored 0%)
Simulations_at_different _pH/pH3/E9/sim03/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/E9/sim03/mix.gro (deflated 73%)
Simulations_at_different _pH/pH3/E9/sim03/mix.top (deflated 47%)
Simulations_at_different _pH/pH3/E9/sim03/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/E9/sim03/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/E9/sim03/NnNNnN.itp (deflated 85%)
Simulations_at_different _pH/pH3/E9/sim03/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/E9/sim03/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/E9/sim03/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/E9/sim03/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/E9/sim03/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH3/m-PEHA/ (stored 0%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/ (stored 0%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/mix.gro (deflated 72%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/mix.top (deflated 42%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/N6CH3.itp (deflated 86%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/silica_Q3_amorph_4_7OH_0pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH3/m-PEHA/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/ (stored 0%)
Simulations_at_different _pH/pH5/E3/ (stored 0%)
Simulations_at_different _pH/pH5/E3/sim01/ (stored 0%)
Simulations_at_different _pH/pH5/E3/sim01/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E3/sim01/mix.gro (deflated 73%)
Simulations_at_different _pH/pH5/E3/sim01/mix.top (deflated 45%)
Simulations_at_different _pH/pH5/E3/sim01/mix_em.gro (deflated 74%)
Simulations_at_different _pH/pH5/E3/sim01/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH5/E3/sim01/NnNNNN.itp (deflated 87%)
Simulations_at_different _pH/pH5/E3/sim01/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E3/sim01/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH5/E3/sim01/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH5/E3/sim01/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E3/sim01/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E5/ (stored 0%)
Simulations_at_different _pH/pH5/E5/sim04/ (stored 0%)
Simulations_at_different _pH/pH5/E5/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E5/sim04/mix.gro (deflated 73%)
Simulations_at_different _pH/pH5/E5/sim04/mix.top (deflated 45%)
Simulations_at_different _pH/pH5/E5/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH5/E5/sim04/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH5/E5/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH5/E5/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E5/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E5/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E5/sim04/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH5/E5/sim04/mix_nvt.gro (deflated 72%)
Simulations_at_different _pH/pH5/E4/ (stored 0%)
Simulations_at_different _pH/pH5/E4/sim03/ (stored 0%)
Simulations_at_different _pH/pH5/E4/sim03/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E4/sim03/mix.gro (deflated 73%)
Simulations_at_different _pH/pH5/E4/sim03/mix.top (deflated 45%)
Simulations_at_different _pH/pH5/E4/sim03/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH5/E4/sim03/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH5/E4/sim03/NNnNNN.itp (deflated 86%)
Simulations_at_different _pH/pH5/E4/sim03/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E4/sim03/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH5/E4/sim03/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH5/E4/sim03/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E4/sim03/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E4/sim04/ (stored 0%)
Simulations_at_different _pH/pH5/E4/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E4/sim04/mix.gro (deflated 72%)
Simulations_at_different _pH/pH5/E4/sim04/mix.top (deflated 45%)
Simulations_at_different _pH/pH5/E4/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH5/E4/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH5/E4/sim04/NNnNNN.itp (deflated 86%)
Simulations_at_different _pH/pH5/E4/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E4/sim04/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH5/E4/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH5/E4/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E4/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E2/ (stored 0%)
Simulations_at_different _pH/pH5/E2/sim01/ (stored 0%)
Simulations_at_different _pH/pH5/E2/sim01/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E2/sim01/mix.gro (deflated 74%)
Simulations_at_different _pH/pH5/E2/sim01/mix.top (deflated 46%)
Simulations_at_different _pH/pH5/E2/sim01/mix2_em.gro (deflated 74%)
Simulations_at_different _pH/pH5/E2/sim01/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH5/E2/sim01/N6C10.itp (deflated 88%)
Simulations_at_different _pH/pH5/E2/sim01/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E2/sim01/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH5/E2/sim01/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH5/E2/sim01/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E2/sim01/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E9/ (stored 0%)
Simulations_at_different _pH/pH5/E9/sim04/ (stored 0%)
Simulations_at_different _pH/pH5/E9/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E9/sim04/mix.gro (deflated 73%)
Simulations_at_different _pH/pH5/E9/sim04/mix.top (deflated 47%)
Simulations_at_different _pH/pH5/E9/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH5/E9/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH5/E9/sim04/NnNNnN.itp (deflated 85%)
Simulations_at_different _pH/pH5/E9/sim04/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH5/E9/sim04/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH5/E9/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E9/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E9/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E9/sim03/ (stored 0%)
Simulations_at_different _pH/pH5/E9/sim03/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH5/E9/sim03/mix.gro (deflated 73%)
Simulations_at_different _pH/pH5/E9/sim03/mix.top (deflated 47%)
Simulations_at_different _pH/pH5/E9/sim03/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH5/E9/sim03/NnNNnN.itp (deflated 85%)
Simulations_at_different _pH/pH5/E9/sim03/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH5/E9/sim03/SilicaSurface_ff_new.itp (deflated 78%)
Simulations_at_different _pH/pH5/E9/sim03/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH5/E9/sim03/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH5/E9/sim03/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH5/E9/sim03/silica_Q3_amorph_4_7OH_1pct_ion_take02.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/ (stored 0%)
Simulations_at_different _pH/pH6.5/E5/ (stored 0%)
Simulations_at_different _pH/pH6.5/E5/sim04/ (stored 0%)
Simulations_at_different _pH/pH6.5/E5/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH6.5/E5/sim04/mix.gro (deflated 72%)
Simulations_at_different _pH/pH6.5/E5/sim04/mix.top (deflated 47%)
Simulations_at_different _pH/pH6.5/E5/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH6.5/E5/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH6.5/E5/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH6.5/E5/sim04/silica_Q3_amorph_4_7OH_4pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/E5/sim04/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH6.5/E5/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH6.5/E5/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH6.5/E5/sim04/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH6.5/E5/sim01/ (stored 0%)
Simulations_at_different _pH/pH6.5/E5/sim01/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH6.5/E5/sim01/mix.gro (deflated 73%)
Simulations_at_different _pH/pH6.5/E5/sim01/mix.top (deflated 47%)
Simulations_at_different _pH/pH6.5/E5/sim01/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH6.5/E5/sim01/mix_nvt.gro (deflated 69%)
Simulations_at_different _pH/pH6.5/E5/sim01/NnNnNN.itp (deflated 85%)
Simulations_at_different _pH/pH6.5/E5/sim01/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH6.5/E5/sim01/silica_Q3_amorph_4_7OH_4pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/E5/sim01/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH6.5/E5/sim01/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH6.5/E5/sim01/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH6.5/E9/ (stored 0%)
Simulations_at_different _pH/pH6.5/E9/sim04/ (stored 0%)
Simulations_at_different _pH/pH6.5/E9/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH6.5/E9/sim04/mix.gro (deflated 72%)
Simulations_at_different _pH/pH6.5/E9/sim04/mix.top (deflated 47%)
Simulations_at_different _pH/pH6.5/E9/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH6.5/E9/sim04/NnNNnN.itp (deflated 85%)
Simulations_at_different _pH/pH6.5/E9/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH6.5/E9/sim04/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH6.5/E9/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH6.5/E9/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH6.5/E9/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH6.5/E9/sim04/silica_Q3_amorph_4_7OH_4pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/E10/ (stored 0%)
Simulations_at_different _pH/pH6.5/E10/sim04/ (stored 0%)
Simulations_at_different _pH/pH6.5/E10/sim04/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH6.5/E10/sim04/mix.gro (deflated 72%)
Simulations_at_different _pH/pH6.5/E10/sim04/mix.top (deflated 47%)
Simulations_at_different _pH/pH6.5/E10/sim04/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH6.5/E10/sim04/nNnNnN.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/E10/sim04/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH6.5/E10/sim04/silica_Q3_amorph_4_7OH_4pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/E10/sim04/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH6.5/E10/sim04/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH6.5/E10/sim04/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH6.5/E10/sim04/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH6.5/E11/ (stored 0%)
Simulations_at_different _pH/pH6.5/E11/Cl.itp (deflated 39%)
Simulations_at_different _pH/pH6.5/E11/mix.gro (deflated 72%)
Simulations_at_different _pH/pH6.5/E11/mix.top (deflated 47%)
Simulations_at_different _pH/pH6.5/E11/mix_em.gro (deflated 73%)
Simulations_at_different _pH/pH6.5/E11/mix_nvt.gro (deflated 68%)
Simulations_at_different _pH/pH6.5/E11/oplsaaff.itp (deflated 88%)
Simulations_at_different _pH/pH6.5/E11/silica_Q3_amorph_4_7OH_4pct_ion.itp (deflated 86%)
Simulations_at_different _pH/pH6.5/E11/SilicaSurface_ff_new.itp (deflated 79%)
Simulations_at_different _pH/pH6.5/E11/SPC-E.itp (deflated 53%)
Simulations_at_different _pH/pH6.5/E11/SPC-Eff.itp (deflated 41%)
Simulations_at_different _pH/pH6.5/E11/NnnNnN.itp (deflated 84%)
Simulations_at_different _pH/em.mdp (deflated 62%)
Simulations_at_different _pH/nvt_en.mdp (deflated 63%)