Correct AWH initial histogram size
commit0f33370f977ededc16a4620452be163e180e55b0
authorBerk Hess <hess@kth.se>
Wed, 28 Oct 2020 10:47:49 +0000 (28 10:47 +0000)
committerPaul Bauer <paul.bauer.q@gmail.com>
Wed, 28 Oct 2020 10:47:49 +0000 (28 10:47 +0000)
treefcdb81a13cace076cac44ecd1c628f6e3c68f4fa
parent28ec21c3dc88980c8b30211fa2fbb62d5cd6ad88
Correct AWH initial histogram size

The initial histogram size for AWH incorrectly contained
a Gaussian geometry factor and also treated higher dimensional
cases incorrectly. The formula has now been simplified and
described more accurately in the manual.

Fixes #3751
docs/reference-manual/special/awh.rst
docs/release-notes/2021/major/bugs-fixed.rst
src/gromacs/applied_forces/awh/biasparams.cpp
src/gromacs/applied_forces/awh/tests/bias.cpp
src/gromacs/applied_forces/awh/tests/bias_fep_lambda_state.cpp