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
http://ambermd.org/Questions/vdwequation.pdf.
...dac
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Received on Thu Aug 02 2012 - 07:30:04 PDT
