[gmx-users] free binding energy calculation

Justin Lemkul jalemkul at vt.edu
Mon Nov 26 15:55:43 CET 2018

On 11/23/18 4:07 PM, marzieh dehghan wrote:
> Thanks a lot for your kind answer, I used the same link to calculate free
> binding energy and confront the mentioned error.

Please make sure to use a correct subject, and don't reply to the entire 
digest. If you're actively asking/answering questions, I suggest 
subscribing in individual message mode, not digest.

To the original question, if you follow the tutorial and use the files 
at the correct link (mdtutorials.com/gmx), you cannot possibly get the 
error you mentioned before. The old tutorials on the 
bevanlab.biochem.vt.edu site should not be used any more. They are 
outdated and should go offline soon, anyway. The input files on 
mdtutorials.com/gmx are updated and correct for version 2018. You will 
not get the same error.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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