[gmx-developers] Lambda dynamics

[Erik Marklund]

Hi Carsten,

On 9 Oct 2014, at 12:14, Carsten Kutzner <ckutzne at gwdg.de> wrote:

> 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.
> 

Thanks. I guess 3.3 will have to do for now.

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

Am looking forward to that!

Erik

> 
> 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
>> 
>> -- 
>> Gromacs Developers mailing list
>> 
>> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
>> 
>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>> 
>> * For (un)subscribe requests visit
>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request at gromacs.org.
> 
> 
> --
> 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
> 
> -- 
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request at gromacs.org.