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: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
==================================================================
Received on Wed Apr 24 2002 - 08:59:14 PDT
