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:
http://www.gromacs.org/Downloads/Installation_Instructions/GPUs#Supported_features
Is there a guide of how currently GROMACS is linked to OPENMM?
http://www.gromacs.org/Downloads/Installation_Instructions/GPUs
-Justin
Thanks!
Chi-cheng
On Fri, Apr 29, 2011 at 3:08 PM, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@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
Thanks!
Regards,
Chi-cheng
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
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jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
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========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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