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Add .save files for GIST test with benzene as a solvent
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,10 @@ | ||
| Maximum number of waters found in one voxel for 10 frames = 3 | ||
| Total referenced orientational entropy of the grid: dTSorient = -5.12251 kcal/mol, Nf=10 | ||
| watcount in vol = 8 | ||
| watcount in subvol = 10 | ||
| Total referenced translational entropy of the grid: dTStrans = -4.46533 kcal/mol, Nf=10 | ||
| Total 6d if all one vox: -11.14038 kcal/mol | ||
| Total t if all one vox: -4.46533 kcal/mol | ||
| Total o if all one vox: -6.40314 kcal/mol | ||
| Total water-solute energy of the grid: Esw = -17.08740 kcal/mol | ||
| Total unreferenced water-water energy of the grid: Eww = 0.00000 kcal/mol |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,218 @@ | ||
| GIST Output v4 spacing=5.0000 center=0.000000,0.000000,0.000000 dims=6,6,6 | ||
| voxel xcoord ycoord zcoord population g_C g_H dTStrans-dens(kcal/mol/A^3) dTStrans-norm(kcal/mol) dTSorient-dens(kcal/mol/A^3) dTSorient-norm(kcal/mol) dTSsix-dens(kcal/mol/A^3) dTSsix-norm(kcal/mol) Esw-dens(kcal/mol/A^3) Esw-norm(kcal/mol) Eww-dens(kcal/mol/A^3) Eww-norm-unref(kcal/mol) Dipole_x-dens(D/A^3) Dipole_y-dens(D/A^3) Dipole_z-dens(D/A^3) Dipole-dens(D/A^3) neighbor-dens(1/A^3) neighbor-norm order-norm | ||
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| 194 12.5 -2.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 195 12.5 -2.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 196 12.5 -2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 197 12.5 -2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 198 12.5 2.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 199 12.5 2.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 200 12.5 2.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 201 12.5 2.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 202 12.5 2.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 203 12.5 2.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 204 12.5 7.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 205 12.5 7.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 206 12.5 7.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 207 12.5 7.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 208 12.5 7.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 209 12.5 7.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 210 12.5 12.5 -12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 211 12.5 12.5 -7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 212 12.5 12.5 -2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 213 12.5 12.5 2.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 214 12.5 12.5 7.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 | ||
| 215 12.5 12.5 12.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 |