help Monte Carlo, OPLS, dihedral sampling, CHELPG

Shailesh Saigal ssaigal at comp.uark.edu
Mon Apr 15 23:30:59 EST 1996


I do not necessarily need definition but rather some details on how these
parameters work.

Monte Carlo- how are configuarations generated???? what constitutes a 
config? What is a statistical mechanical average??? what is statistical perturbation th
theory???? How is the Boltmann factor involved???? how is the Random bnumber
generator involved???? GHow is the energy calculated with all thesew configs????
Do certain configs eliminate with this random number generator?????


OPLS- what are they? what are they useful in???
How ar they derived???? what is their output???? How does
Lennard-Jones come into play????

Dihedral Sampling (AMBER)- not necessarily how they are determined but 
what are theri uses. Not including them would...???? what are
we sampling???? what is v1 v2 v3 v4/// how are they
determined????

CHELPG???? what is Charges for electrostatic potential... not
just by point grid selection... need
something more. What are these points... ho2w do they finally end up with 
point charges????? How is the wavefunction involved????

what is an electrostatic potential... a potential in simple terms???

what is statistical perturnation theory and statistical mechanical averaging
HELP!!!!!!!!!

Saigal




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