| commit | 6ae186d3883335975a999061f0c48cd353d62440 | |
| author | Berk Hess <hess@kth.se> | |
| Thu, 18 Aug 2016 08:36:30 +0000 (18 10:36 +0200) | ||
| committer | Kasson <kasson@gmail.com> | |
| Tue, 23 May 2017 13:24:05 +0000 (23 15:24 +0200) | ||
| tree | 24e5c7310009c2e64d537078b67f0f1c1e7b475c | treesnapshot (tar.gz zip) |
| parent | 2a77add166e7797b812e9a074b6e09bd345e527a | commitdiff |
Add conserved quantity for Berendsen P-couple
The work the Berendsen barostat applies on the system is calculated
and integrated. This work is stored in a new entry in t_state.
Note that this makes it impossible to checkpoint continue or
concatenate energy files from older runs with Berendsen P-coupling.
Added formula for conserved quantity to the manual.
Now nearly all coupling algorithms support the conserved energy
quantity, added a paragraph on this in the manual.
Change-Id: I357fcd9edaba957a11bb02e39c746abfff37189e
The work the Berendsen barostat applies on the system is calculated
and integrated. This work is stored in a new entry in t_state.
Note that this makes it impossible to checkpoint continue or
concatenate energy files from older runs with Berendsen P-coupling.
Added formula for conserved quantity to the manual.
Now nearly all coupling algorithms support the conserved energy
quantity, added a paragraph on this in the manual.
Change-Id: I357fcd9edaba957a11bb02e39c746abfff37189e
13 files changed: