[gmx-users] Re: QM/MM simulations

[Justin Lemkul]

On 5/27/13 7:17 AM, DavidPO wrote:
> I am sending you a .tpr file
> topol.tpr <http://gromacs.5086.x6.nabble.com/file/n5008556/topol.tpr>
>

Thanks.  I can reproduce the problem.  I'll do a little digging and probably 
open a bug report.  Compilation proceeds without any issue, though it appears to 
result in a nonfunctional QM-enabled mdrun executable.  That definitely smells 
buggy to me.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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