[gmx-users] CH2-CH2 Dihedral

Dallas Warren dallas.warren at vcp.monash.edu.au
Fri Oct 25 09:35:52 CEST 2002

Eric and David, thanks for the help with the improper dihedrals.  Got that 
one worked out now, I think ;-)

Quick question.

The CH2-CH2 dihedral in a straight alkane/amide chain (it is located next 
to the amide bond), how often would you see it flip/move from around the 
move stable 180/-180 trans conformation?

Say for a simulation, at 310K, over 200 ps, is that long enough to see the 
dihedral rotating?

I am just trying to work out if the chain I have is behaving correctly, and 
so far I don't see it going very far beyond the 180/-180 point.

Catch ya,

Dr. Dallas Warren
Research Fellow
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy
Monash University
381 Royal Parade
Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9076
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