| commit | 76a1e8ef7108a077cf2b872bec03fe485452dc10 | |
| author | Aleksei Iupinov <a.yupinov@gmail.com> | |
| Tue, 13 Sep 2016 12:50:11 +0000 (13 14:50 +0200) | ||
| committer | David van der Spoel <davidvanderspoel@gmail.com> | |
| Thu, 15 Sep 2016 11:09:32 +0000 (15 13:09 +0200) | ||
| tree | a5b97960e4ae2068edcd94b96d84538442ef5890 | treesnapshot (tar.gz zip) |
| parent | 7cda20aae8a680724732b2a655eb2ebecdae8073 | commitdiff |
Move the PME Ewald coefficients to the PME structure
Ewald coefficients no longer get passed every step to gmx_pme_do().
Instead, they are passed to gmx_pme_(re)init,
as they only change together with the grid size, not every MD step.
Change-Id: Iea75063cf060317e3f0fcfd147431520b6c83a90
Ewald coefficients no longer get passed every step to gmx_pme_do().
Instead, they are passed to gmx_pme_(re)init,
as they only change together with the grid size, not every MD step.
Change-Id: Iea75063cf060317e3f0fcfd147431520b6c83a90