David van der Spoel
spoel at xray.bmc.uu.se
Mon May 22 13:47:01 CEST 2006
A B wrote:
> I am curious about the reason for the heating that allegedly occurs with
> cutoffs in NVE simulations ("The use of (electrostatic) cutoffs is well
> known to cause heating in NVE simulations."). This should not, and does
> not, happen if an appropriate smoothing function is applied. Does this
> heating mean that cutoffs are implemented in a sub-optimal fashion in
> GROMACS, or is it just a bug? Adding a heat bath would just hide the
> symptom, since there would still be an energy flow from the heat source,
> so simulations in other ensembles would also be affected?
Please refer to my recent paper, J. Chem. Theor. Comp. 2 (2006) 1-11.
> Lev livet lite sundare. MSN Hälsa. http://www.msn.se/halsa/
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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