[gmx-users] free energy calculation

Justin Lemkul jalemkul at vt.edu
Thu Oct 16 13:50:35 CEST 2014

On 10/16/14 5:02 AM, elham tazikeh wrote:
> Dear users
> For calculating free energy of methan (in justin tutorial)
> I changed important parameters instead of  the parameters in lambda=0  that
> having in that tutorial
> Is it correct?

If you're trying to execute the tutorial, no, don't make any changes.

> Or i must create those files by this command:
> Perl write_mdp.pl em_steep.mdp for every lambda?!
> I did this way.but my received files were empty

The scripts should write all the necessary files.  I don't know why they would 
produce blank output.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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