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