[gmx-users] free binding energy calculation
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outdated and should go offline soon, anyway.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.
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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