[gmx-users] Microcanonical

[karamyog singh]

can you please send this paper to me? email address :
karamyog.singh at gmail.com

regards,
karamyog.

On 5/22/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
> 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
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
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