On Thu, May 12, 2011, steinbrt.rci.rutgers.edu wrote:
>
> If you want to use Michael Shirts python implementation of MBAR, you have
> to convert Amber output to pymbar input. The attached script may be a good
> starting point for this.
Should we either have sander output a Shirts-compatible file, or put your
script into the AmberTools distribution?
...thx...dave
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Received on Fri May 13 2011 - 05:30:05 PDT
