[gmx-developers] Assorted patch submission questions

Tomáš Trnka ttrnka at mail.muni.cz
Fri Feb 10 15:19:24 CET 2012

Hello all GMX devs,

I've implemented the ASPC method for polarizable molecular dynamics (KOLAFA, 
J.; J. Comput. Chem. 2004, 25, 335-342) for GROMACS and would love to see this 
included in mainline.

A simple benchmark with 216 SWM4-NDP water molecules shows that using ASPC the 
simulation is six times faster with energy drift reduced about fourfold 
compared to the steepest descent minimization.

However, I've never used gerrit before and therefore would like to ask some 
questions first instead of going ahead blindly and making a mess:

1) Is there any way to submit a patch series for review or do I have to squash 
it all into a single patch? (the GROMACS website keeps talking about a single 
commit everywhere in the Gerrit introduction AFAICS)

2) Most of my changes are in the shellfc.c file and the coding style there 
doesn't match the guidelines at all (indent is two spaces, ifs/fors have 
braces on the same line) - shall I go for compliance with guidelines or 
consistency with the existing code?

Thanks for your time answering this.
Best regards

Tomáš Trnka
Laboratory of Computational Chemistry
National Centre for Biomolecular Research, Masaryk University
Brno, Czech Republic

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