[gmx-users] About g_dih analyze

[ygao at phase1.unl.edu]

Hi,gromacs-user,

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?

Yi

__________________________________________________________

Department of Chemistry
University of Nebraska -- Lincoln
Lincoln, NE, USA 68508

Phone: 1-402-472-9982 (O)
       1-402-310-4155 (M)
Email: ygao at phase1.unl.edu

__________________________________________________________