[gmx-users] Umbrella sampling PMF, drug and membrane with pull_geometry=cylinder
john.b.86 at hotmail.com
Sun Apr 29 21:20:17 CEST 2012
> Does the cylinder geometry work if you use "pull_start = no" and pull_init1
> equal to your starting (restraint) distance? I'm just trying to go through all
> of the iterations of what might be failing. In theory, what you're doing is
> fine but I'd be interested to know if there was something failing in the input
> parsing such that pull_start is not being properly applied. The screen output
> of grompp will also tell you what it believes the restraint distance is. If it
> prints 0, then there's a problem with input processing.
> If the problem is reproducible in the latest Gromacs version (4.5.5), please
> file a bug report on redmine.gromacs.org so that it can be investigated. Please
> provide .tpr file of the system so that the developers can run what you are
> trying to do and see.
It works if I set pull_start to the initial distance given by g_dist things work just fine.
So this will be the way for now at least.
Guess that there could be an error in the inout parsing then.
Thanks a lot for your help, really appreciate it.
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