[gmx-users] monitoring position restraint energy

David van der Spoel spoel at xray.bmc.uu.se
Thu Nov 15 23:21:23 CET 2001

On Thu, 15 Nov 2001, David L. Bostick wrote:

>I have thought about simply printing out the coordinates of Chloride and
>calculating the restraint energy myself, but it would be nice if I could
>just get this directly.  The manual says g_energy will give distance
>restraint data, but nothing about position restraint data.
You can do that with g_traj, and then a simple perl script or so will
compute the distance for you. Isn't there some PMF functionality in the
pulling stuff? Check the manual as I've never used it...

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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