Re: [AMBER] MMPBSA calculation of a zinc-enzyme

From: Bill Ross <ross.cgl.ucsf.EDU>
Date: Thu, 2 Dec 2010 13:56:22 -0800

> For the Cl-, the IM is the only atom type I found in the parm94.dat.
> Did I miss anything?

I've never used mmpbsa, so just guessing: maybe it's set up for
other ff's and needs IM added somewhere.

> And any suggestion for "PB bomb in pb_reslist(): maxnbr too small" issue?

You could search for the error msg. One answer seems to be to increase


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Received on Thu Dec 02 2010 - 14:00:03 PST
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