[gmx-users] vsites and lincs-order

[Berk Hess]

My P-Lincs paper http://dx.doi.org/10.1021/ct700200b shows that
with order 6 and a time step of 4 fs you get roughly the same constraint accuracy
and energy conservation as without v-sites and a 2 fs time step.
With order 4 and a 4 fs time step the energy drift is 2.2 times higher than with order 6
(not mentioned in the paper). This is not a very large difference.

I recall that some time ago I decided to change the default lincs order to 6
(I have not done this yet), but unfortunately now I don't recall what issue
made me decide that the current default accuracy is not high enough.

Berk

> Date: Wed, 7 Oct 2009 13:16:52 +0200
> From: jochen at xray.bmc.uu.se
> To: gmx-users at gromacs.org
> Subject: [gmx-users] vsites and lincs-order
> 
> Hi,
> 
> the manual suggests lincs-order = 6 when using large time steps (4-5 fs, 
> with vsites). Has anyone experience how severe that issue is. Has anyone 
> observed artefacts with lincs-order=4 and large time steps?
> 
> Thanks a lot,
> 
> Jochen
> 
> -- 
> ---------------------------------------------------
> Dr. Jochen Hub
> Molecular Biophysics group
> Dept. of Cell & Molecular Biology
> Uppsala University. Box 596, 75124 Uppsala, Sweden.
> Phone: +46-18-4714451 Fax: +46-18-511755
> ---------------------------------------------------
> 
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