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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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