[gmx-users] dihedral types

Justin Lemkul jalemkul at vt.edu
Fri Jul 20 21:55:42 CEST 2012

On 7/20/12 3:50 PM, Katie Maerzke wrote:
> Hi all -
> I am trying to set up a topology file for an ionic liquid force field not included in Gromacs.  How do I know which dihedral type corresponds to which functional form?   For the angular potentials, I assume type 1 is harmonic - is this correct?

For dihedrals, please refer to manual section 4.2.12 and Table 5.5.

For angles, refer to sections 4.2.5 - 4.2.7 and Table 5.5.  Type 1 is a harmonic 
angle potential.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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