[gmx-users] Re: QM/MM simulations

Justin Lemkul jalemkul at vt.edu
Mon Jun 17 17:09:28 CEST 2013

On 6/17/13 7:16 AM, DavidPO wrote:
> Hello, Justin.
> I try to find information about it, but all examples is old and there is
> nothing about it in new manuals.
> I will be very grateful if you describe me a procedure of connecting orca
> library to mdrun.

At this point, you don't need a tutorial or test case, per se, because it 
appears (from what we have seen thus far) that the build machinery is not 
producing a QM-linked mdrun executable.  If you can tell me whether you still 
have a problem in 4.5.7 (or even better, 4.6.2) then we can attempt to 
troubleshoot.  It smells like a bug, but you'll have to tell me whether or not 
the latest version is affected.  Given that several weeks had passed since your 
last message, I wasn't sure if you were even still having a problem.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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