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 ? 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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