AMBER Archive (2004)

Subject: RE: AMBER: parametrization problem

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Jul 23 2004 - 14:32:15 CDT

Dear Carsten

> For atom: .R<GLY 300>.A<HA3 5> Could not find type: H0
> Parameter file was not saved.
>
> How come that it assigns type HO to these two atoms?
> I didnt change anything neither in the leaprc file, nor the off file.

Are you certain nothing was changed? Check the off file and see what atom
types are assigned to these atoms. If these are regular glycine residues
then those atoms should be type H1. Chances are something has changed in
your off file. Also, check the leaprc.ff99 file, what is the modification
date for this file?

Something must have been changed in your files for this to happen. If you
still have problems post you off file and leaprc.ff99 file and I'll take a
look.

All the best
Ross

/\
\/
|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk/ | PGP Key available on request |

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