[gmx-users] binding energy calculation when appear this error: no distance restraints in topology

Justin Lemkul 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
> pairs.xvg

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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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