X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=docs%2Frelease-notes%2F2021%2F2021.4.rst;h=d162efb241e54daab60cf1261f0a7d7e9347217b;hb=2f224c7322e2e2e948590e1e73c82ff2b3ed568f;hp=cdf6d4569aa4967fc3eeebcf0d698b5333535ef4;hpb=c7d30ad9d5ee494c7c4f1c3c9a9238c4984a9e26;p=alexxy%2Fgromacs.git diff --git a/docs/release-notes/2021/2021.4.rst b/docs/release-notes/2021/2021.4.rst index cdf6d4569a..d162efb241 100644 --- a/docs/release-notes/2021/2021.4.rst +++ b/docs/release-notes/2021/2021.4.rst @@ -25,6 +25,18 @@ a domain and its halo were more than 200000. :issue:`4167` +Disabled the use of PME Mixed mode for FEP simulations +"""""""""""""""""""""""""""""""""""""""""""""""""""""" + +The use of Mixed mode PME (``-pme gpu -pmefft cpu``) led to incorrect +computation of :math:`{\frac{\partial V}{\partial {\lambda}}}` in FEP +simulations. + +Mixed mode is only used when explicitly requested by the user. + +:issue:`4190` + + Fixes for ``gmx`` tools ^^^^^^^^^^^^^^^^^^^^^^^