Open junepark6 opened 2 years ago
The -p
option causes the generation of a [ position_restraints ]
section, which looks like this:
[ position_restraints ]
#ifdef POSRES
1 1 1000 1000 1000
...
#endif
The -pf
option can be used to tune the force constant used (1000 default). This currently only supports floats.
So currently the -DPOSRES option you mention is implemented. Do you mean a -DPOSRESFC to tune the force constant in the itp/top file?
Yes, -DPOSRESFC option is very cool to me. I very appreciate for this update.
Does recent version include -DPOSRESFC option? If so, could you let me know how to use this? When I print a help message, but I can't find it.
See also martinize2 -h
.
A -DPOSRESFC is not currently implemented besides the -pf
option
@pckroon this looks like a won't fix?
Let's mark it up as a 1 banana improvement.
In previous martinize.py(version: 2.5), positional restraint option supports '-DPOSRES', so that user can change the force constance in .mdp file, but the recent version of martinize2 does not contain this option. Could you provide this option in recent version?