[gmx-users] torsion potential

David spoel at xray.bmc.uu.se
Thu May 15 22:45:01 CEST 2003

On Thu, 2003-05-15 at 22:01, B. Nick wrote:
> Dear all,
> is there a simple way (using the implemented
> tools) to systematically vary specific dihedrals
> of molecules to plot the torsion potential vs 
> torsion angle?

Complicated way would be using an external tool like molden and write
out pdb files. If you only want to see the torsion potential you can use
a spreadsheet, or xmgrace, but I assume you want to see the total energy
(and compare to quantum calculations?)
> Thanks for any suggestions,
> Gitta
Groeten, David.
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
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://xray.bmc.uu.se/~spoel

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