| GEPOL block/namelist for GEPOL parameters |
| Parameter |
Description |
Default value |
| NDIV |
Division level for surface triangles. The number of BEM's (max. 60 per
atom) increases with increasing this number. |
2 |
| OFAC |
Used only with SURFACE=ESURF. This parameter is the Overlapping FACtor.
"The accuracy improves as the OFAC value increases". |
1.0 |
| RMIN |
Used only with SURFACE=ESURF. This parameter is the radius of the
smallest sphere that can be created. |
0.5 |
| RSOL |
Solvent radius. Used only with SURFACE=ASURF or ESURF. |
RADSOLV (see SOLVENT block) |
| SURFACE |
Kind of molecular surface to be used
| ASURF |
: |
Solvent accessible surface |
| ESURF |
: |
Solvent excluding surface (buggy!) |
| WSURF |
: |
VanderWaals surface |
|
ASURF |
