Re: ice cube flying through space

From: Andreas Svrcek-Seiler <svrci_at_tbi.univie.ac.at>
Date: Sat 2 Jun 2001 14:54:55 +0200 (CEST)

Hi,
One way to (to some degree) get around the flying icecube is to
constrain some (or all) atoms in your system to their starting positions
with harmonic constraints.
then gradually increase tautp and decrease the harmonic force constants in
several steps until
the harmonic force constants are zero and tautp is very large (or
temperature coupling is turned off completely).
this is not my idea,
i got it from
V. Tsui and D.A. Case. Molecular dynamics simulations of nucleic acids
using a generalized Born solvation model. J. Am. Chem. Soc.:122, 2489-2498
(2000).
(i presume, i can't find that paper right now.)
good luck,
best regards
andreas 


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Received on Sat Jun 02 2001 - 05:54:55 PDT
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