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

[Alexey Shvetsov]

Mark Abraham писал 27-09-2013 16:55:
> Hi devs,
> 
> 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 plan to port SANS/SAXS/NSE stuff to new framework and add dssp 
implementation + tool to compute filament protein features

-- 
Best Regards,
Alexey 'Alexxy' Shvetsov
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, Gatchina, 
Russia
Department of Molecular and Radiation Biophysics
Gentoo Team Ru
Gentoo Linux Dev
mailto:alexxyum at gmail.com
mailto:alexxy at gentoo.org
mailto:alexxy at omrb.pnpi.spb.ru