[gmx-users] computing dihedral given 4 atoms

sandeep somani ssomani at gmail.com
Sat Sep 26 23:34:18 CEST 2009


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 ?

Based on the manual, g_chi and g_dih come close but do not exactly fit the
bill. Any work around ?


Graduate Student
Chemical Physics
Univ of Maryland College Park
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