[gmx-users] computing dihedral given 4 atoms

[Justin A. Lemkul]

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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