Thank you Dan for your reply. Prof. Case (many thanks) suggested to use
pmemd.MPI, it is more capable to handle large systems. That turned to be the
case and I there was no need to edit the locmem.F90 file.
Just in case, which part of locmem.F90 file needs to be edited? what is the
suggested edit?
Thanks, Ibrahim
On Wed, Dec 12, 2018 11:01 AM, AMBER Mailing List <amber.ambermd.org> wrote:
>
On Mon, Dec 10, 2018 at 1:44 PM Ibrahim M. Moustafa <ria2.psu.edu> wrote:
>>
>> Thank you for the reply. I'm planning to use the pmemd.cuda for the gpu. I
>just
>> wanted to do the minimization using sander.MPI
>> For editing the suggested file, do I need to re-compile the whole
>package?
>
>If you're just editing a sander file you can get away with just
>recompiling sander.MPI (assuming the most recent 'configure' is the
>build you want). However, in my opinion it's far safer to just
>re-configure and re-compile.
>
>-Dan
>
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>
Ibrahim M.Moustafa, Ph.D.
Pennsylvania State University
Biochemistry & Molecular Biology Dept.
Millennium Science Complex
University Park, PA16802
Tel (814)863 5940
Fax (814)865 7927
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Received on Wed Dec 12 2018 - 11:00:02 PST
