[gmx-users] Typo for atom in charmm36-jul2017 ff for residue NAI

Justin Lemkul jalemkul at vt.edu
Wed Nov 8 12:54:54 CET 2017

On 11/8/17 5:52 AM, João Henriques wrote:
> Hi Johannes,
> I'd suggest contacting someone at the MacKerell Lab instead. I believe they
> are responsible for the FF and for its maintenance. Otherwise this issue
> might get lost here and never make it to the people that absolutely need to
> know about it.

I'm responsible for the GROMACS port of the CHARMM force field, so for 
issues like these this mailing list or my personal email work fine. 
Probably best to post here so people know if there are problems.

> Look at the original paper and send an email to the corresponding authors:
> http://www.nature.com/nmeth/journal/v14/n1/full/nmeth.4067.html

Nothing to do with NAD, but people can always contact Alex with force 
field questions. But if he sees the word "GROMACS" anywhere in it, all 
he does is forward it to me :)



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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


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