| commit | a7dc278e0d7e99af7e78f75511f1ab56765d10f2 | |
| author | Berk Hess <hess@kth.se> | |
| Wed, 11 Mar 2020 08:18:54 +0000 (11 09:18 +0100) | ||
| committer | Berk Hess <hess@kth.se> | |
| Wed, 18 Mar 2020 22:04:25 +0000 (18 23:04 +0100) | ||
| tree | ce59bd8ab15b13572044534b118bd868a3b0e95d | treesnapshot (tar.gz zip) |
| parent | 8cef73c4debdbc00e429535ec72d49d6c0babdac | commitdiff |
Add WholeMoleculeTransform class
This class manages a coordinate buffer with molecules not split
over periodic boundary conditions for use in force calculations
which require whole molecules.
Change-Id: Iaa07b8a037d115c9b923978204aaa859ae4256c9
This class manages a coordinate buffer with molecules not split
over periodic boundary conditions for use in force calculations
which require whole molecules.
Change-Id: Iaa07b8a037d115c9b923978204aaa859ae4256c9
| src/gromacs/mdlib/forcerec.cpp | diffblobblamehistory | |
| src/gromacs/mdlib/sim_util.cpp | diffblobblamehistory | |
| src/gromacs/mdlib/wholemoleculetransform.cpp | [new file with mode: 0644] | blob |
| src/gromacs/mdlib/wholemoleculetransform.h | [new file with mode: 0644] | blob |
| src/gromacs/mdtypes/forcerec.h | diffblobblamehistory |