[gmx-users] Modified Gromacs and OPENMM

[Justin A. Lemkul]

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 <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
> 
>         Thanks!
> 
>         Regards,
> 
>         Chi-cheng
> 
> 
>     -- 
>     ========================================
> 
>     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
>     <tel:%28540%29%20231-9080>
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
>     ========================================
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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

========================================