AMBER Archive (2004)

Subject: Re: AMBER: parametrization problem

From: Carsten Detering (detering_at_u.washington.edu)
Date: Fri Jul 23 2004 - 15:38:59 CDT

Ross,

I have replaced (by editing) the 'H0' with 'H1' in the off file, now it
works. I still wonder though how the H1 got replaced by H0.

Carsten

Ross Walker wrote:
> 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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-- 

Carsten Detering
University of Washington
Seattle, WA 98195
Fon 206.543.5081
Fax 206.685.8665

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