Revert "Fixed dvdlambda for SHAKE + FE"
commitde3a2cac7fbf57447fe078268366972b6f389845
authorMark Abraham <mark.j.abraham@gmail.com>
Thu, 16 May 2019 07:17:04 +0000 (16 09:17 +0200)
committerPaul Bauer <paul.bauer.q@gmail.com>
Thu, 23 May 2019 13:02:24 +0000 (23 15:02 +0200)
treed85053cbc191afad967a3b2b4358142f3f31b31b
parent87a854fd97c4cc5905fb2638a4755c92f2b6e54e
Revert "Fixed dvdlambda for SHAKE + FE"

This broke normal simulations with SHAKE and does not seem
to fix anything with FEP simulations either.

This reverts commit 33093601ff229ed8c8a40e73866a7ff351e8963b.

Fixes #2879

Change-Id: Ib6e9b4fe2b65811e9f64c37e842fd0ed9cdb055c
docs/release-notes/2018/2018.7.rst
src/gromacs/mdlib/constr.h
src/gromacs/mdlib/shakef.cpp