[gmx-developers] Assorted patch submission questions
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.
Laboratory of Computational Chemistry
National Centre for Biomolecular Research, Masaryk University
Brno, Czech Republic
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