[gmx-users] binding energy calculation when appear this error: no distance restraints in topology
jalemkul at vt.edu
Sun Apr 14 18:45:52 CEST 2013
On 4/14/13 9:38 AM, fatemeh ramezani wrote:
> Dear all
> After simulation of gold-protein interaction, now I want to calculate binding energy of each residue to gold. but when I use g_energy command appear this error:
> No distance restraints in topology
> How can I calculate binding energy without running simulation again(because it takes about one week and I need this result as soon as possible) ?
Please provide the exact command you used. There is no reason for g_energy to
be reading a topology to extract this information. You can get so-called
"nonbonded interaction energies" decomposed by energy group, but whether or not
you can call this an actual "binding energy" is highly questionable.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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