Move QMMM charge setting to grompp
authorPaul Bauer <paul.bauer.q@gmail.com>
Thu, 20 Dec 2018 13:03:21 +0000 (14:03 +0100)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Wed, 23 Jan 2019 05:45:02 +0000 (06:45 +0100)
commita557258763cbe946680000fcd67a14739f09e6c7
tree5a5874b053877b7170c7205c658c08d8fbaeeb30
parentf7a16ed68d0d694efa24cc26a9f9a80f3f5d954b
Move QMMM charge setting to grompp

Also made sure that the const gmx_mtop_t does not get changed during
QMMM initialization.

Change-Id: I9bec4bbdb22ea6043019e887f8dbe44e7512ced5
src/gromacs/gmxpreprocess/grompp.cpp
src/gromacs/mdlib/qmmm.cpp
src/gromacs/mdlib/qmmm.h