[gmx-users] multiple time step algorithm

[Berk Hess]

Date: Tue, 13 May 2008 12:51:57 +0200
From: r.friedman at bioc.uzh.ch
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] multiple time step algorithm






  


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. 

That it not what I meant.
To properly support multiple time stepping (or many other features) it should work correctly
with all other options, such as parallelization, constraints, free-energy calculations, pressure scaling, etc.
Usually user contributions do not fulfill most of these criteria.
So am I not talking about the amount of additional code, but more that someone has to make sure
that everything works with everything, which could mean additional code in many files
that currently assume that everything is updated simultaneously.

Another option would be to have something like multiple time stepping only work for certain combinations.
But we would not want such code in the core of Gromacs.
Even if a user would provide such code, there should be checks that stop the code for combinations
that are not supported.

Berk.



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code evolves, those contributions become outdated and force their users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. 



Ran.




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