[gmx-developers] plans for GROMACS 5.0 beta December 1

[Carsten Kutzner]

Hi,

On Sep 27, 2013, at 2:55 PM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> Things we discussed in Stockholm this week that I'm aware people plan to prioritise trying to get into 5.0 are:
> * get Verlet kernels feature complete, and consider using a kernel generator script (perhaps also for GPU) - Erik, Berk, Szilard
> * MD loop and data structure cleanup - Mark
> * implement new integrator formalism - Michael, Mark
> * LJ-PME - Christian, Erik
> * TNG - Magnus, Mark
> * new QM/MM handling - David + team
> * improved collective error handling - Szilard, Mark
> * enhancements to pull code? (I forget now what this was about!)
> * support for PDBx/mmCIF since PDB is deprecated - Rossen, Mark
> * porting some selected tools to new analysis framework - Rossen
> * analysis framework (and lots of other useful things) - Teemu
> Other stuff is welcome, but speak up fast!

I would make the computational electrophysiology module available for 5.0 - there
is already a working 4.6 version / branch, so adapting it to master should be 
straightforward.

Carsten