Re: sander & prmtop file generated from antechamber input ?

From: David Case <>
Date: Wed 24 Apr 2002 08:59:14 -0700

On Wed, Apr 24, 2002, jeff dyason wrote:

> When I went to run a sander job using the prmtop and
> prmcrd files generated by leap from an antechamber generated file an
> error appeared on the command line:-
> bad atom type : ca

This only happens with GBSA: the surface area routine does not know about
the atom types in gaff.

You could set gbsa to zero if you just want to explore. I have also posted
bugfix.7 at the Amber web site to allow the surface area routines to
recognize the lower case atom types.

...thanks for pointing out this problem....dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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La Jolla CA 92037  USA            |
Received on Wed Apr 24 2002 - 08:59:14 PDT
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