[gmx-users] Modified Gromacs and OPENMM
Justin A. Lemkul
jalemkul at vt.edu
Sat Apr 30 00:16:15 CEST 2011
Chi-cheng Chiu wrote:
> Hi Justin,
> Thanks for the reply. The part I modified is the implicit solvent
> part, particularly the Still model. Also I modified a part of nonbonded
> kernel, not sse ones. So I assumed I have to link GROMACS with OPENMM
> using customGBforce?
In order to use any of the OpenMM capabilities, yes, you have to link to the
OpenMM library. It doesn't sound like you've modified anything in such a way
that such linking would be prevented. I was thinking more along the lines of
making sure you were only making use of supported features:
> Is there a guide of how currently GROMACS is linked to OPENMM?
> On Fri, Apr 29, 2011 at 3:08 PM, Justin A. Lemkul <jalemkul at vt.edu
> <mailto:jalemkul at vt.edu>> wrote:
> Chi-cheng Chiu wrote:
> Hi Gromacs users & developers,
> If I modified gromacs, will my modification works if I complied
> it with OPENMM and use GPU?
> Presumably, if you have written sound code that uses compatible
> functions that are actually implemented in the OpenMM library, then
> yes. If you want a more specific answer, you'll have to be more
> specific about what "modified Gromacs" actually means.
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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