[gmx-users] single point calculation

Reynier Suardiaz del Río reynier at fq.uh.cu
Mon Sep 18 21:47:10 CEST 2006

Hi, is my firt question in the list, i have a very simple and posibly a very nonsense question.
do i have to use mdrun to performe a single point calculation of a certain conformation? how? is there something to specify in .mdp file?
Can some body provide me an example of how to use ffscan? with a small molecule if it is possible...

Best regards 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20060918/06e7a7c9/attachment.html>

More information about the gromacs.org_gmx-users mailing list