[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...
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