[gmx-users] grompp

David van der Spoel spoel at xray.bmc.uu.se
Tue Oct 24 10:31:22 CEST 2006

Michal Walczak wrote:
>> The same .top won't work for both a protein and a 3 aa peptide.
>> Otherwise, you'd better consult your nearest mind-reader, or actually
>> tell us the error message from grompp. :-)
> I only used the same *.mdp file but *.top files where different for
> protein and for 3 aa  peptide, so it seems that I should use different
> *.mdp file. Am I wrong? How could I obtain that *.mdp input for 3 aa
> peptide?
> Michal
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please specify what goes wrong.

David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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