[gmx-users] Solvation Free energy using Amber

Justin A. Lemkul jalemkul at vt.edu
Sat Nov 14 19:49:34 CET 2009

jorge_quintero at ciencias.uis.edu.co wrote:
> Dear all.
> I've tried to calculate solvatin free energy using amber force field and
> gromacs but unfourtunately I can't include the parameters for B type.  Can
> somebody help me with that, I send you a top file.

All of your B-state parameters are commented out.  Remove the semicolons.


> Best regards,
> Jorge R. Quintero
> Grupo de Investigación en Fisicoquímica Teórica y Experimental (GIFTEX)
> Universidad Industrial de Santander
> Escuela de Química
> Bucaramanga, Santander - Colombia


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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