Save excluded non-bonded interactions in .tpr file
authorChristian Blau <cblau@gwdg.de>
Tue, 18 Feb 2020 12:47:41 +0000 (13:47 +0100)
committerPaul Bauer <paul.bauer.q@gmail.com>
Wed, 4 Mar 2020 10:08:36 +0000 (11:08 +0100)
commitdb07ad71a9ad2b20dc68f606b9aea43a00106811
treee62cfb12eb817606b916998ebc506e590348c4ca
parent4c4360a8c592baaa28d0b80c0d096f3c7079994c
Save excluded non-bonded interactions in .tpr file

The intermolecularExclusionGroup of the molecular topology (mtop) has
not been saved in the tpr file before, which lead to the unexpected
behviour that an mtop as set up in grompp was not available in the same
state when the simulation was started.

Excluding non-bonded interactions of a group with the rest of the system
is currently needed for the QM/MM implementation. This change will allow
to complete system setup for simulations that need to exclude non-bonded
interactions at grompp time instead when starting the simulation.

refs #3172

Change-Id: Ia0e3f0571fa467337664bedec2e91a5a008507ca
src/gromacs/fileio/tpxio.cpp