AMBER Archive (2002)

Subject: Re: sander & prmtop file generated from antechamber input ?

From: David Case (case_at_scripps.edu)
Date: Wed Apr 24 2002 - 10:59:14 CDT

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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