| 7 |
|
defgroup "ForceField" groupdesc="A Force Field must be specified" yes |
| 8 |
|
|
| 9 |
|
# Options |
| 10 |
< |
option "input" i "input file name" string typestr="filename" yes |
| 11 |
< |
option "bandwidth" b "The step detail for the potential grids - typically a power of 2" int default="8" no |
| 12 |
< |
groupoption "charmm" c "Use CHARMM 27 parameters" group="ForceField" |
| 13 |
< |
groupoption "amber" a "Use Amber99 parameters" group="ForceField" |
| 14 |
< |
groupoption "lj" l "Use Lennard-Jones parameters" group="ForceField" |
| 15 |
< |
groupoption "gaff" g "Use GAFF parameters" group="ForceField" |
| 16 |
< |
groupoption "opls" o "Use OPLS/AA parameters" group="ForceField" |
| 10 |
> |
option "input" i "input file name" string typestr="filename" yes |
| 11 |
> |
option "bandwidth" b "The step detail for the potential grids - typically a power of 2" int default="8" no |
| 12 |
> |
option "tolerance" t "The tolerance for recognition of spherical harmonic terms" double default="0.01" no |
| 13 |
> |
groupoption "charmm" c "Use CHARMM 27 parameters" group="ForceField" |
| 14 |
> |
groupoption "amber" a "Use Amber99 parameters" group="ForceField" |
| 15 |
> |
groupoption "lj" l "Use Lennard-Jones parameters" group="ForceField" |
| 16 |
> |
groupoption "gaff" g "Use GAFF parameters" group="ForceField" |
| 17 |
> |
groupoption "opls" o "Use OPLS/AA parameters" group="ForceField" |
