Actually I have been hacking LEaP for two weeks, hopefully I can contribute
something back soon.
Best,
--
Mengjuei Hsieh, Molecular Biology & Biochem, Univ. of California Irvine.
> From: Jason Swails <jason.swails.gmail.com>
> My personal vote here is to either not post the post-processor to amber or
> keep it undocumented or something. If you guys made tleap do it, people should
> just use that. This seems like a strange stance coming from someone pushing a
> plethora of prmtop utilities, but the more we just create additional programs
> to avoid hacking leap, the more hopelessly complex it will be for a user to
> set up a prmtop "correctly". Especially if/when multiple utilities have to be
> used together in a specific order! My vote is to do whatever possible to
> include stuff in leap itself, and on top of that maybe create a little utility
> (GUI and CL?) that unifies the other utilities in a common wrapper to simplify
> the process of post processing a topology file.
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Received on Thu Apr 28 2011 - 22:30:03 PDT