[gmx-users] Quartic angle potential - how to use?
jalemkul at vt.edu
Mon Jun 10 14:22:16 CEST 2013
On 6/10/13 5:16 AM, Steven Neumann wrote:
> Thank you.
> 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.
Nothing in the manual seems to suggest that such a form is supported.
> 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
>> gmx-users mailing list gmx-users at gromacs.org
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Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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