On Mon, May 09, 2011, Jason Swails wrote:
> Related to this, there's a script that I had written to alter the intrinsic
> PB radii of any prmtop to match whatever amber set the user chose so they
> weren't locked into the one that was specified at startup. Normally I'd
> hang on to this for the next release, but it would represent the only way to
> create the mbondi3 radii set optimized for igb = 8 (the alternative of which
> is to just use mbondi2, but that would get the salt bridges wrong compared
> to the original parametrization).
>
> We could also just have it as a separate
> download somewhere on the website as a compromise.
My tendency is to restrict bugfixes to real bugfixes, but I'm willing to
consider another exception, especially if it aids people in using igb=8.
This, however, should be in its own bugfix, not hidden as a part of other
(tleap) fixes.
...dave
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Received on Tue May 10 2011 - 05:00:02 PDT
