[gmx-users] dihedral types
maerzkek at gmail.com
Fri Jul 20 23:59:09 CEST 2012
Thanks. I hadn't found Table 5.5.
On Jul 20, 2012, at 3:55 PM, Justin Lemkul wrote:
> 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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