Allow using COM of previous step as PBC reference
authorMagnus Lundborg <lundborg.magnus@gmail.com>
Thu, 5 Jul 2018 11:59:46 +0000 (13:59 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Wed, 3 Oct 2018 17:01:29 +0000 (19:01 +0200)
commitb59c3db50186e7d96e97c8c620d08caf628e6a84
tree43405b15ebd25ca61c0cbb0b808656d0030d541b
parent3d4b88bd7356d8eef1c2a3386830ba31e0fb6caa
Allow using COM of previous step as PBC reference

Add an option, when pulling, to use the COM of the group of
the previous step, to calculate PBC jumps, instead of a reference
atom, which can sometimes move a lot during the simulation. When
there is no previous step (when the COM of the previous step is
not set) use the COM based on the reference atom. The COM of the
previous step is written to the checkpoint.

Fixes #2625

Change-Id: I6120b76a15f92167753463326125428f822848ab
16 files changed:
docs/reference-manual/special/pulling.rst
docs/release-notes/features.rst
docs/user-guide/mdp-options.rst
src/gromacs/fileio/checkpoint.cpp
src/gromacs/fileio/tpxio.cpp
src/gromacs/gmxpreprocess/readpull.cpp
src/gromacs/mdlib/md_support.cpp
src/gromacs/mdrun/md.cpp
src/gromacs/mdtypes/inputrec.cpp
src/gromacs/mdtypes/pull-params.h
src/gromacs/mdtypes/state.cpp
src/gromacs/mdtypes/state.h
src/gromacs/pulling/pull.cpp
src/gromacs/pulling/pull.h
src/gromacs/pulling/pull_internal.h
src/gromacs/pulling/pullutil.cpp