[gmx-users] Modified Gromacs and OPENMM

[Chi-cheng Chiu]

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?

Is there a guide of how currently GROMACS is linked to OPENMM?

Thanks!

Chi-cheng


On Fri, Apr 29, 2011 at 3:08 PM, Justin A. Lemkul <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 | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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