[gmx-users] torsion potential again
ANick at t-online.de
Fri May 16 20:41:02 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?)
This is exactly what I want to do, but is it
really possible to rotate dihedrals with molden
and write multiple pdb-files?
I downloaded and installed molden successfully,
but was not able to rotate a single dihedral
systematically with this program.
Thanks for your help,
DWI, Veltmanplatz 8
52062 Aachen, Germany
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