[gmx-users] Re:Dihedral time of circulation

Bjelic Sasa Sasa.bjelic at psi.ch
Fri Jan 29 20:03:44 CET 2010

Dear all,

perhaps I have to be more clear: 

I made I short MD with OPLSAA/tip4p and PME of Gly-Met-Gly. If I plot the CB-CG-SD-CE dihedral on the time scale I get the shortest time for a whole rotation of about 100 fs. So, my question is, if this value is reasonable or not?

I suppose there must be some experimental data or should I expect this time scale.   



Saša Bjelic, PhD
Structural Biology and Biophysics
Life Science, OFLC 105
CH-5232 Villigen PSI

Phone:  +41-(0)56 310 5295
Fax:    +41 56 310 5288


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