[gmx-users] binding energy calculation when appear this error: no distance restraints in topology
jalemkul at vt.edu
Sun Apr 14 21:51:06 CEST 2013
On 4/14/13 3:09 PM, fatemeh ramezani wrote:
> the command that I used is :
> g_energy -f md300.edr -s fws_md300.tpr -o energy.xvg -pairs
The -pairs option is not relevant for what you are trying to do. From g_energy -h:
"Additionally running time-averaged and instantaneous distances
between selected pairs can be plotted with the -pairs option."
This option is only to be used when employing distance restraints, hence
g_energy fails when it finds none. You need neither -pairs nor -s.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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