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:
> %FLAG LES_FAC
> %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
