[gmx-users] computing dihedral given 4 atoms
Justin A. Lemkul
jalemkul at vt.edu
Sat Sep 26 23:54:29 CEST 2009
sandeep somani wrote:
> hi
>
> I have simulated a molecule (not a standard protein) with gmx and now
> need to compute dihedral angles between specified atoms for all frames
> of in the .xtc file.
>
> Is there any utility along the lines of g_bond whcih computes the
> dihedral/torsion angle given 4 atom numbers in a index file group ?
>
g_angle -type dihedral
-Justin
> Based on the manual, g_chi and g_dih come close but do not exactly fit
> the bill. Any work around ?
>
> Thanks
> Sandeep
>
> --
> Graduate Student
> Chemical Physics
> Univ of Maryland College Park
>
>
>
>
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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