| commit | 45f300315fc92ab8c281440b9fb9ad8ece8d4684 | |
| author | Berk Hess <hess@kth.se> | |
| Tue, 16 Aug 2016 11:55:24 +0000 (16 13:55 +0200) | ||
| committer | Kasson <kasson@gmail.com> | |
| Tue, 23 May 2017 12:17:42 +0000 (23 14:17 +0200) | ||
| tree | 0a66951a3b85b86c1b4618fdaaf8c177528f835b | treesnapshot (tar.gz zip) |
| parent | 4af4dbb7c2dfc4aaefc419e58820ad5abac80cff | commitdiff |
Add conserved q. for PR and Berendsen T-couple
Added the conserved energy quantities for Parrinello-Rahman
pressure coupling and Berendsen temperature coupling.
Note that this makes it impossible to checkpoint continue or
concatenate energy files from older runs with these coupling
algorithms.
Added corresponding formulas to the manual.
Change-Id: I1527592711f7c9d8fe6e2f7dbe325c8d3356e6bf
Added the conserved energy quantities for Parrinello-Rahman
pressure coupling and Berendsen temperature coupling.
Note that this makes it impossible to checkpoint continue or
concatenate energy files from older runs with these coupling
algorithms.
Added corresponding formulas to the manual.
Change-Id: I1527592711f7c9d8fe6e2f7dbe325c8d3356e6bf