[gmx-users] Quartic Angle

[Justin Lemkul]

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

========================================