AMBER Archive (2003)

Subject: Re: AMBER: constant energy simulation

From: Xavier Periole (periole_at_sci.ccny.cuny.edu)
Date: Tue Aug 12 2003 - 14:51:24 CDT

When you compare your total energy and your potential (very small)
and kinetics energies, it is clear that your system is "flying" : too much
kinetics energy. Which you can also see through your temperature :
763 K that is a lot, no !!

Your are simulating a diatomic in vaccum !! No solvent = no friction !!
your potential energy is all tranfered into kinetic energy.

The problem is why are simulating a diatomic in vaccum in a MD programm.
For this sytem you can do it ab initio !!

Hope it helps
XAvier

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