[gmx-users] Andersen thermostat available in ver 3.3 ?
dmobley at gmail.com
Fri Dec 9 17:03:47 CET 2005
I am pretty sure the answer to this is "No", it's not available. Michael
Shirts, who had implemented Andersen and the required integrator changes
into 3.1.4, is, I think, working on incorporating those in the latest CVS
version but it will probably take him a while. I don't know why he would be
doing this if it were already implemented...
On 12/8/05, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Sanghyun Park wrote:
> > Hi,
> > I noticed that in ver 3.3 there is an option called 'Andersen_seed'.
> > Does it mean that Andersen thermostat is implemented in version 3.3 ?
> > If so, how do I use it?
> Don't know.
> > On a related note, is there any plan to update the online or PDF manual
> > for ver 3.3?
> Yes. We'll try to do it all in one go when we release 3.3.1
> > Thank you very much,
> > Sanghyun
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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://xray.bmc.uu.se/~spoel
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