[gmx-users] Quartic Angle
s.neumann08 at gmail.com
Thu Jun 13 08:57:31 CEST 2013
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
>> 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.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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