[gmx-users] How to calculate dihedral angle ??
chihying2008 at gmail.com
Mon Jun 30 19:32:07 CEST 2008
g_chi is designed to help user to calculate the dihedral angles.
I have an organic compound and as the manual describes that .gro , .trr
and ssdump.dat are the required input files to compute and collect the
dihedral angles with time.
For my case, .gro and .trr files are ready.
How to prepare for ssdump.dat?
Also, how do i tell gromacs the calculate the specific dihedral angles with
time for me??
I did not fully understand the manual's description.
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