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Make it possible to use FEP lambda states as a reaction coordinate in AWH. Atom masse...
[alexxy/gromacs.git]
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docs
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user-guide
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mdp-options.rst
2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt4
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2020-03-04
Paul Bauer
Merge "Merge branch release-2020 into master"
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2020-03-04
Paul Bauer
Merge branch release-2020 into master
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-25
Christian Blau
Document density-fit cross-correlation in .mdp options
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-23
Magnus Lundborg
Minor cosmetic improvements in AWH
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2020-01-08
Roland Schulz
Merge release-2019 into release-2020
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2020-01-07
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-07
Paul Bauer
Merge commit d30f2cb6 from release-2020 into master
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2020-01-02
M. Eric Irrgang
Use `todo` Sphinx directive more.
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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-26
M. Eric Irrgang
Clean up Sphinx interpreted text in the default role.
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2019-12-11
Artem Zhmurov
Clarify what setting zero to some output mdp options...
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2019-11-30
Paul Bauer
Merge origin/release-2020 into master
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2019-11-29
Berk Hess
Merge "Merge branch release-2019 into release-2020...
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-26
Berk Hess
Fix issues with AWH with periodic pulling
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Christian Blau
Stochastic dynamics - document that nsttcouple is ignored
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2019-11-06
Berk Hess
Deprecated sc-r-power=48
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2019-11-03
M. Eric Irrgang
Fix typos.
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-18
Christian Blau
Manual entry and .mdp option for adaptive force scaling
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-18
Christian Blau
Add mdp option documentation for density fitting.
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-16
Berk Hess
Remove cut-off schemes from manual
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2019-09-12
Berk Hess
Updated mdp documentation for group scheme removal
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-08-22
Mark Abraham
Merge branch release-2019
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2019-08-20
Mark Abraham
Use potential-shift as default modifier
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2019-08-01
Mark Abraham
Merge "Merge release-2019 into master"
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2019-08-01
Paul Bauer
Merge release-2019 into master
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2019-07-28
Berk Hess
Removed generalized reaction-field
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-06-11
Berk Hess
Allow AWH geometry 'direction' to be periodic
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2019-05-14
Berk Hess
Correct user guide postion restraint virial
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2019-05-03
Berk Hess
Removed non-existent AWH mdp option
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2019-04-15
Berk Hess
Disallow pull geometry direction-periodic with AWH
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2019-03-02
Mark Abraham
Merge branch release-2019
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2019-02-20
Paul Bauer
Merge "Merge branch 'release-2019' into master"
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2019-02-20
Paul Bauer
Merge branch 'release-2019' into master
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2019-02-13
Mark Abraham
Improved electric-field docs
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2019-01-30
Mark Abraham
Merge remote branch release-2018 into release-2019
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2019-01-23
Roland Schulz
Merge release-2019 into master
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2019-01-23
Roland Schulz
Merge release-2018 into release-2019
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2019-01-07
Paul Bauer
Reuse Sphinx environment again
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2018-12-31
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-19
Paul Bauer
Merge "Merge release-2019 branch into master"
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2018-12-18
Szilárd Páll
Merge release-2019 branch into master
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2018-12-17
Paul Bauer
Merge branch release-2018 into release-2019
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2018-12-11
Berk Hess
Document mdrun mdp option modification
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2018-11-21
Paul Bauer
Merge branch release-2018 into release-2019
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2018-11-20
Mark Abraham
Merge "Merge release-2019 into master"
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2018-11-16
Roland Schulz
Merge release-2019 into master
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2018-10-26
Mark Abraham
Merge "Merge branch release-2018 into release-2019...
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2018-10-26
Mark Abraham
Merge branch release-2018 into release-2019
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2018-10-15
Magnus Lundborg
Enable output of average pull force and positions.
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2018-10-12
Viacheslav Bolnykh
Implemented QM/MM workflow inside core GROMACS
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2018-10-03
Magnus Lundborg
Allow using COM of previous step as PBC reference
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2018-09-03
Kevin Boyd
Correct info in Berendsen p-coupling mdp option
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2018-08-29
Mark Abraham
Merge branch release-2018
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2018-08-24
Mark Abraham
Merge branch release-2018
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2018-07-04
Roland Schulz
Merge release-2018 into master
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2018-06-01
Kevin Boyd
Cosmetic fixes to mdp documentation
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2018-05-22
Kevin Boyd
Cosmetic documentation changes
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2018-05-03
Mark Abraham
Merge branch release-2018
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2018-04-13
Mark Abraham
Merge branch release-2018
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2018-04-03
Mark Abraham
Remove leftover mention of twin-range scheme
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2018-03-28
Mark Abraham
Merge branch release-2018
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2018-03-27
Mark Abraham
Clarified mdp options relating to bonds
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2018-03-20
Mark Abraham
Merge branch release-2016 into release-2018
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2018-03-06
Mark Abraham
Merge branch release-2018
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2018-02-27
Aleksei Iupinov
Merge branch 'release-2018'
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2018-02-16
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-16
Mark Abraham
Merge branch release-2018 into master
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2018-02-14
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-09
Mark Abraham
Merge branch release-2018
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2018-02-08
Mark Abraham
Merge branch release-2016 into release-2018
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2018-02-08
Aleksei Iupinov
Merge branch 'release-2018' into master
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2018-01-25
Mark Abraham
Removed mdrun -multi
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2018-01-23
Mark Abraham
Remove support for implicit solvation
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2018-01-09
Mark Abraham
Merge branch release-2016 into release-2018
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2018-01-04
Mark Abraham
Merge branch release-2018
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2017-12-22
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-21
Mark Abraham
Merge branch release-5-1 into release-2016
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2017-12-20
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-19
Carsten Kutzner
Fix electric field .mdp documentation
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2017-12-12
Mark Abraham
Merge branch release-2016 into release-2018
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2017-12-04
Berk Hess
Merge "Merge branch release-2016 into release-2018...
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2017-12-04
Mark Abraham
Merge branch release-2016 into release-2018
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2017-11-30
Viveca Lindahl
Correct AWH input file name in documentation
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2017-11-28
Berk Hess
Update documention of Nose-Hoover output
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2017-11-21
Paul Bauer
First general additions to the documentation
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2017-11-20
Viveca Lindahl
Add reading and writing to AWH module
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