[gmx-users] Umbrella sampling PMF, drug and membrane with pull_geometry=cylinder

J B 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.
> -Justin

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. 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20120429/c696f035/attachment.html>

More information about the gromacs.org_gmx-users mailing list