[gmx-developers] Lambda dynamics

[Carsten Kutzner]

Hi Erik,

On 09 Oct 2014, at 12:54, Erik Marklund <erik.marklund at chem.ox.ac.uk> wrote:

> Dear developers,
> 
> I recall that someone had made an implementation of lambda dynamics in Gromacs. If anyone knows more about that please get in touch!
there is

http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3114466/

for Gromacs 3.3. (see also http://www.mpibpc.mpg.de/grubmueller/constpH),
which is maintained by Serena Donnini.

We are working on a more general and more scalable version but that will need some more
time before it is ready.

Carsten


> 
> Kind regards,
> Erik
> 
> 
> Erik Marklund, PhD
> Postdoctoral Research Fellow, JRF
> 
> Department of Chemistry
> Physical & Theoretical Chemistry Laboratory
> University of Oxford
> South Parks Road
> Oxford
> OX1 3QZ
> 
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--
Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
http://www.mpibpc.mpg.de/grubmueller/kutzner
http://www.mpibpc.mpg.de/grubmueller/sppexa