[gmx-users] About g_dih analyze

ygao at phase1.unl.edu ygao at phase1.unl.edu
Fri Feb 18 22:18:49 CET 2005


I'm using the OPLS/AA+SPC model to simulate a small peptide. After
simulation, I want to analyze the dihedral angles of this peptide. But
when I use the command line below:

g_dih -s ala-spc-10ns.tpr -f ala-spc-10ns.trr

There're some error message:

Reading file ala-spc-10ns.tpr, VERSION 3.2.1 (single precision)
Found 1 phi-psi combinations
Fatal error: Dihedral around 6,8 not found in topology

I read the geometry with VMD, and found no problem.

I'd like to know how to solve it?



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Email: ygao at phase1.unl.edu


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