Re: [AMBER-Developers] [AMBER] manual prmtop file editing for free energy calculation

From: David A Case <>
Date: Wed, 30 May 2012 08:08:44 -0400

On Tue, May 29, 2012, Jason Swails wrote:
> This isn't going to help my case, but I don't see where this happens.
> mathop.c, line 69 (function MathOpConvertNonBondToAC). This only appears
> to satisfy the Amber combining rules. That function itself is only called
> in two places in unitio.c (and nowhere does it look like we try to match
> "RE" or "AC"). So unless I'm missing something, OPLS just gets the Amber
> combining rules inside tleap...

You young'uns expect computers to do all the work for you. Grab the PLEP code
from the Downloads link in the Amber web site, and port the missing logic to

This, plus adding the check on the off-diagonal terms in the prmtop file,
might be a good task for Scott B.


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Received on Wed May 30 2012 - 05:30:03 PDT
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