[AMBER] Questions about pmemd.cuda and prmtop file with modified A COEF.

From: X Sun <egeh00.aol.com>
Date: Tue, 12 Nov 2013 16:13:01 +0800

Dear all,

I used parmED.py to modify some radius parameters, which means the A COEF are modified. The prmtop file worked well with sander.MPI. But when I tried to move my simulation to GPU to fasten it, I found some error prompt showed pmemd.cuda could not deal with prmtop file in which A COEF were modified. Is there any method to solve this problem? GPU is really fast, I hope I may run my simulaiton on it.


Xiaoquan Sun。


X Sun
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Received on Tue Nov 12 2013 - 14:30:03 PST
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