Re: [AMBER-Developers] vdW radii in pmemd.cuda

From: David A Case <>
Date: Thu, 2 Aug 2012 10:01:32 -0400

On Wed, Aug 01, 2012, Jason Swails wrote:
> Hmm... looking into this more, this may be a slightly false alarm. Rmin
> (or sigma, as it's called in the CUDA code) is set to 0.5, but epsilon is
> still set to 0.

Just to remove uncertainty: Rmin and sigma are different quantities; the
variable called "sigma" in gpu.cpp is indeed sigma. The *input* variable in
Amber force fields is Rmin. See


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Received on Thu Aug 02 2012 - 07:30:04 PDT
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