AMBER Archive (2003)

Subject: Re: 'hot-solvent' and 'cold solute' problem

From: David A. Case (case_at_scripps.edu)
Date: Tue Jan 21 2003 - 10:38:14 CST

On Tue, Jan 21, 2003, Stefan Jungblut wrote:

>
> Where exactly does the problem of 'hot-solvent' and 'cold solute' originate
> from? What are its general effects?

%A S.C. Harvey
%A R.K. Tan
%A T.E. Cheatham, III
%T The Flying Ice Cube: Velocity Rescaling in Molecular Dynamics Leads to
Violation of Energy Equipartition.
%J J. Computat. Chem.
%V 19
%P 726-740
%D 1998

> How do you solve this problem in your simulations?

Don't combine a Berendsen thermostat with an inaccurate integration of
Newton's equations. Also, you can periodically check for (and remove)
center-of-mass motion.

..dac 

-- 

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