| commit | a577016bbdb7e45d190fa7408a8c8c0a7fa3dc54 | |
| author | Philip Loche <philip-loche@hotmail.de> | |
| Wed, 28 Sep 2016 11:49:13 +0000 (28 13:49 +0200) | ||
| committer | David van der Spoel <davidvanderspoel@gmail.com> | |
| Mon, 3 Oct 2016 08:18:59 +0000 (3 10:18 +0200) | ||
| tree | 94336016ec8d1b66f63b140894255a91148ef5d7 | treesnapshot (tar.gz zip) |
| parent | f1d426869a69ed72da0d871293c244021746253f | commitdiff |
EW3DC for non-neutral systems
Add the corrections to force and energy according to
Ballenegger, Arnold, and Cerdà€, J. Chem. Phys. 131, 094107 2009
(http://dx.doi.org/10.1063/1.3216473).
Added a warning in grompp for charged systems with Ewald.
Added a ref to Hub2014a too to help users change their mind.
Change-Id: I96a2ab51fede9b448d4c725d703faf71342e7346
Add the corrections to force and energy according to
Ballenegger, Arnold, and Cerdà€, J. Chem. Phys. 131, 094107 2009
(http://dx.doi.org/10.1063/1.3216473).
Added a warning in grompp for charged systems with Ewald.
Added a ref to Hub2014a too to help users change their mind.
Change-Id: I96a2ab51fede9b448d4c725d703faf71342e7346