[gmx-users] Quartic Angle

[Steven Neumann]

The constant angle has a weird units of kJ /mol rad^n while the angle is in
degrees. Does not make sense but at least I know where I made a mistake...


On Wed, Jun 12, 2013 at 10:43 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 6/12/13 10:01 AM, Steven Neumann wrote:
>
>> Dear Gmx Users,
>>
>> I run a simulation with quartic angle potential. These function has two
>> minima at 100 at 120 degrees. However, seems from my simulation that it is
>> not applied... all angles are around 180 degrees and my chain is a line
>> chain (straight).
>>
>> I have in my topology
>>
>> [ angles ]
>> ; i  j  k funct th0  C0  C1  C2  C3  C4
>> 1    2    3    6    0    1389.5    -46.9053    0.59033  -0.00328291
>> 0.00000680894
>>
>> in the log file the quartic potential is shown every time. Can it be the
>> reason of th0 to be zero?
>>
>>
> That's what I'd suspect.
>
> -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://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
>
> ==============================**==========
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users>
> * Please search the archive at http://www.gromacs.org/**
> Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before posting!
> * Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists>
>