[gmx-users] Quartic angle potential - how to use?
s.neumann08 at gmail.com
Mon Jun 10 11:16:07 CEST 2013
Do you know whether it is possible to use the 5th order polynomial for
angles in Gromacs? I know I can use tables but wish to fit my data into
such a function.
On Wed, Jun 5, 2013 at 5:55 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 6/5/13 8:40 AM, Steven Neumann wrote:
>> Dear Gmx Users,
>> I wish to use quartic angle potential and specify all constants. I know it
>> is a function 6 of [ angles ] but do not know how to place my polynomial
> As table 5.5 in the manual indicates, list the equilibrium angle followed
> by all of the constants, in order.
> 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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