Re: AMBER: addles

From: David A. Case <>
Date: Wed, 28 Nov 2007 09:46:57 -0800

On Sat, Nov 10, 2007, Peter Varnai wrote:
> I noticed in amber9 that addles mixes up lesfac entries in top file
> that can be used by sander but probably produces unintended results.
> This only happens if the first residue is involved in the pick:
> command space numc=5 pick #mon 1 2 done
> results the following line in the top file:
> %FORMAT(5E16.8)
> 0.50000000E+01 0.10000000E+01 0.10000000E+01 0.10000000E+01
> while
> space numc=5 pick #mon 2 2 done
> correctly gives the line in the top file.
> %FORMAT(5E16.8)
> 0.10000000E+01 0.10000000E+01 0.10000000E+01 0.50000000E+01

I've entered this into the (new) Amber bugzilla database, so it will get
looked at at some point. Carlos has had a very busy teaching load this
quarter, so please be patient.

...thanks for the report...dac

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Received on Sun Dec 02 2007 - 06:07:10 PST
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