[gmx-users] Question about the dihedral potential ....

[David van der Spoel]

Sergio Garay wrote:
> Hi to all
> 
> I've checked all the answers in the gmx list about this item, but I still 
> don't know if it is possible to describe a dihedral behavior with more than 
> one potential function. In one answer I understood that it is posible, but 
> when I try to run grompp it does not process the topology, giving me the 
> follow answer:
> 
> Fatal error:
> Incorrect number of parameters - found 4, expected 3 or 6.
> 
> Please, if this is posible, could someone tell how I should do it.
> 
> Thank you in advance.
> 
you have to make two entries in the .top file for the atoms

1 2 3 4 1 a b c
1 2 3 4 1 d e f


-- 
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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