[gmx-users] Fwd: Gromacs+Drude+Plumed patch issue

Justin Lemkul jalemkul at vt.edu
Mon Feb 6 19:13:25 CET 2017

On 2/6/17 12:11 PM, Christian Jorgensen wrote:
> Hello,
> I'm trying to compile the drude clone of Gromacs 5.1.4 with Plumed 2
> from the git directory.
> So far, the patching works but it requires modifying some of the source
> code.
> Here's what my IT technician told me when he tried:
> It is not patching and when we managed to patched by force(changing a few
> parts of the code, which are not our job) does not compile.
> has anyone experienced issues with this?

Never tried it.  The Drude branch is not official yet as I am still tinkering, 
so tread lightly if you're going to be hacking things (like PLUMED) that aren't 
tested.  The Drude code is a rather large change relative to a released branch 
that PLUMED is designed for.  The current Drude code will run with OpenMP but DD 
is broken due to an overhaul I've had to do.  It's about 90% fixed but I can't 
make any promises on a fully functional delivery date (we're also about to do a 
large force field upgrade, which has been taking most of my time).



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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