[gmx-users] Calculate Dihedrals

Justin A. Lemkul jalemkul at vt.edu
Fri Feb 24 16:40:46 CET 2012

francesca vitalini wrote:
> Hi GROMACS community,
> I have one problem: I need to calculate the dihedrals for a big system
> (so not possible to do it by hand using vmd) starting from a gro file.
> Do you know if it exists an efficient way of doing it?
> I've seen that the g_chi option exists, however, it doesn't suit for
> me as it calculates dihedrals in a different way from the tool
> g_dihfix for which I need this values.

I don't know what g_dihfix is, but "g_angle -type dihedral" is probably what you 
want (using suitable index groups as necessary).



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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