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.
________________________________________________________________________
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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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