[gmx-users] Atomtype 'CR' not found
Mark.Abraham at anu.edu.au
Mon Nov 14 13:16:47 CET 2011
On 14/11/2011 9:08 PM, radhika jaswal wrote:
> Hiii All...
> I want to do steepest descent energy minimization for molecule
> Bromobenzisoxazolone Barretin, I have all the required files like.itp
> and .gro. Also, changed force field from ffG43a1 to ffgmx but no use.
> Same error of Atomtype 'CR' not found, is coming again n again. Please
> suggest me possible corrections.
Having the files is just not enough - they've got to have contents that
make sense in the context of the force field. You need to find a force
field whose atom types include suitable models for this compound. The
.itp needs to be generated for the force field. So wherever you sourced
these files determines the force field.
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