Re: [AMBER-Developers] [AMBER] manual prmtop file editing for free energy calculation

From: case <>
Date: Sun, 27 May 2012 09:28:43 -0400

On Sun, May 27, 2012, Jason Swails wrote:
> Some words of warning: pmemd.cuda will ignore any off-diagonal
> A/B coefficient changes. It recalculates sigma and epsilon and
> recombines those when it calculates the Lennard Jones term for each
> atom pair. Therefore, the only commands that will actually work for
> pmemd.cuda are addLJType and changeLJSingleType (the changePair commands
> will not work on GPUs).

Ouch...let's make this a priority to get fixed. Does pmemd.cuda give the
wrong answers without any warnings?

[re-directing to amber-developers]


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Received on Sun May 27 2012 - 06:30:03 PDT
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