[gmx-users] multiple time step algorithm

[David van der Spoel]

Ran Friedman wrote:
>   Berk Hess wrote:
>> It would also make the code more complicated than it already is.
>>
>> Berk.
> It may be useful to incorporate these things as part of the source but 
> to compile them only if requested by the user, as done e.g. in some 
> features of charmm. This will make the main code only minimally more 
> complex I guess.
This is basically how things work with some libraries, like FFT etc and 
also with the QMMM interface.


> 
> There were recently several contributions that didn't make it to the 
> main code. This is very understandable, but I guess that as the GMX code 
> evolves, those contributions become outdated and force their users to 
> use older versions (at least for a while) or simply phase out.

Just wondering, but what are you thinking of here? Stuff that goes to 
the contribution page on the website?


> 
> Ran.
> 
> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se