[gmx-users] Quartic Angle
jalemkul at vt.edu
Wed Jun 12 23:43:56 CEST 2013
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
> 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 A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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