[gmx-users] energy minimization
jalemkul at vt.edu
Sun Jul 15 14:52:55 CEST 2018
On 7/15/18 1:38 AM, farial tavakoli wrote:
> Dear Justin
> But I copied & pasted topolgen and perl5 folders in the working directory. and faced the mentioned error.
> Can't open perl script "topolgen.pl": No such file or directory
> I dont know how I should figure out this problem.
The problem is still the same: there's nothing called "topolgen.pl" in
the working directory. List your files, you'll see it's called something
> Which one of all-atom force fields will you choose to run a simulation on a complex with small molecule, if you want to calculate binding energy using G_MMPBSA ?I really need your guidance .
Presumably any of them, but I don't do such calculations.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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