[gmx-users] Re: Gromacs error
Mark Abraham
Mark.Abraham at anu.edu.au
Fri Jun 17 10:17:52 CEST 2011
On 06/17/2011 12:18 PM, bharat gupta wrote:
> thanks.. I fixed the problem by using the command execstack -c filename
>
>
> but I have another issue .. I am am preparing the structure for
> simulation which is a docked complex containing Phospharylated
> tyrosine. I am using Amber 99 force field and update the
> residuetypes.dat, aminoacid.rtp, ffbonded.itp files for pTYR but still
> the error that "Residue 'PTYR' not found in residue topology database"
> ... but all the changes I have made then where else could the problem
> be ??
Isn't it rather more likely your error is in something you've already
done? Be sure you have followed
http://www.gromacs.org/Documentation/How-tos/Adding_a_Residue_to_a_Force_Field
Mark
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