On Thu, Dec 05, 2013, Timothy J Giese wrote:
>
> If anyone has any comments, thoughts, or suggestions, I'd be happy to
> hear them.. I'm not getting anywhere with what I am doing.
I recognize that this is no real help: but we are moving (slowly!) towards
using a Monte Carlo barostat for constant pressure simulations, and hence
removing the need to compute virials. This is already implemented and working
in mdgx, (which I'm guessing is a better platform for what you want to do than
is sander anyway.)
Thanks for pointing out the problems with virial debugging.
...dave
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Received on Fri Dec 06 2013 - 06:00:04 PST
