[gmx-users] Microcanonical

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.

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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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