Automated Verlet rlist for NVE simulations
authorBerk Hess <hess@kth.se>
Thu, 9 Jan 2014 12:58:12 +0000 (13:58 +0100)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Wed, 29 Jan 2014 09:28:05 +0000 (10:28 +0100)
commitb9fc004924a97f3b1b762515edbfcb7cdaecd243
tree63295b61cf272a8ee31c1d8e862aa1cda56acea8
parent18b716fd8f1b98d127ce4051607ac88e74b6ba08
Automated Verlet rlist for NVE simulations

NVE simulations with the Verlet scheme will now automatically have
the list buffer set using verlet-buffer-tolerance and the initial
temperature, unless this is zero in which case a 10% buffer is used.
A warning is added for potentially large drift over the simulation.
This change makes empty mdp files valid again.

Change-Id: Iae2d3d8ba212dd9e57783d9fb3d84f7cfc1efdd0
share/html/online/mdp_opt.html
src/gromacs/gmxpreprocess/calc_verletbuf.c
src/gromacs/gmxpreprocess/calc_verletbuf.h
src/gromacs/gmxpreprocess/grompp.c
src/gromacs/gmxpreprocess/readir.c
src/programs/mdrun/runner.c