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

[Justin Lemkul]

On 6/18/13 11:39 AM, Steven Neumann wrote:
> 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?
>

No idea, but "difficult" also depends on your coding expertise.

-Justin

>
>>
>>   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
>>>>
>>>> --
>>>> ==============================****==========
>>>>
>>>>
>>>> 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://vt.edu/Pages/Personal/justin>
>>>> <h**ttp://www.bevanlab.biochem.vt.**edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/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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-- 
========================================

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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