[gmx-users] Quartic angle potential - how to use?

[Steven Neumann]

On Mon, Jun 10, 2013 at 1:22 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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.
>
> -Justin
>

Would that be difficult to implement it into the code?


>
>  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
>>>> constants?
>>>>
>>>>
>>>>  As table 5.5 in the manual indicates, list the equilibrium angle
>>> followed
>>> by all of the constants, in order.
>>>
>>> -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<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
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