[gmx-users] grompp

[David van der Spoel]

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.
________________________________________________________________________
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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