[gmx-users] Charmm units in Gmx

[Justin Lemkul]

On 1/4/13 9:16 AM, Steven Neumann wrote:
> Dear All,
>
> What are the units used in Charmm ff in Gromacs for nonbonded parameters?
> Is that kJ/mol for Epsilon or kcal/mol ?
> Is that A or nm for sigma?
>

See the manual, chapter 2.  Particularly Tables 2.1 and 2.2.

-Justin

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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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