[gmx-users] gmx FF with hydrogens for NMR stuff

vema aparna vemaparna at rediffmail.com
Sun Jan 16 15:22:54 CET 2005


You might be working with an old version of gromacs.  Install the new version and see. You may not get this error

On Wed, 12 Jan 2005 Alan Wilter Sousa da Silva wrote :
>Despite what said (Do NOT use for new runs), I'm trying to do a MD with option 5 FF from pdb2gmx. Whatever I do I stop with a grompp error:
>Generated 1232 of the 1431 non-bonded parameter combinations
>Cleaning up temporary file gromppnoq8ef
>Fatal error: Atomtype 'K' not found!
>I would thank any advice here.
>Alan Wilter Sousa da Silva
>Projeto BioPAUA - HP/LNCC
>Petrópolis (RJ), Brasil
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>gmx-users at gromacs.org
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Vema Aparna
Prof. G. R. Desiraju's Group,
School of Chemistry
University of Hyderabad
Hyderabad - 500 046
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