Re: [gmx-users] computing dihedral given 4 atoms

ok, just realized that -ov option of g_angle gives the values for each frame. ignore my previous mail. Rgds Sandeep On Sat, Sep 26, 2009 at 6:32 PM, sandeep somani wrote: > Hi Justin > > I had missed the -type flag of g_angle. > > But it gives the distribution of the dihedral, not the value c

Re: [gmx-users] computing dihedral given 4 atoms

Hi Justin I had missed the -type flag of g_angle. But it gives the distribution of the dihedral, not the value corresponding to each frame. for example, g_angle_d -f mol.xtc -n torsion.ndx -type dihedral followed by selection of a group with 4 atoms generated one output file angdist.xvg which l

Re: [gmx-users] computing dihedral given 4 atoms

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

[gmx-users] computing dihedral given 4 atoms

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