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Reimplement constant acceleration groups
[alexxy/gromacs.git]
/
src
/
gromacs
/
modularsimulator
/
modularsimulator.cpp
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-06
Pascal Merz
Implement pull for modular simulator
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2021-09-22
Pascal Merz
Introduce expanded ensemble in modular simulator
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-07-07
Pascal Merz
Fix modular simulator MTTK
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-07
Pascal Merz
Introduce Trotter decomposition / MTTK for modular...
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2021-05-31
Pascal Merz
Introduce Andersen temperature coupling for modular...
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2021-05-24
Pascal Merz
Implement Berendsen and c-rescale pressure coupling...
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2021-05-07
Paul Bauer
Merge branch release-2021 into merge-2021-into-master
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2021-04-21
Pascal Merz
Introduce TimeStep and Offset strong types
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2021-04-16
Pascal Merz
Introduce position and velocity scaling propagators
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2021-04-14
Pascal Merz
Implement Nose-Hoover thermostat for leap-frog modular...
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2021-04-12
Pascal Merz
Remove explicit dependency of EnergyData on thermostat...
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2021-04-07
Pascal Merz
Fatal error if options are incompatible with modular...
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2021-04-02
Pascal Merz
Clarify connection of temperature / pressure coupling...
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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2021-03-11
Andrey Alekseenko
Disable GPU update in the presence of frozen atoms
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2021-03-11
Andrey Alekseenko
Properly check for frozen atoms when disabling GPU...
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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-02-22
Paul Bauer
Refactor md_enums
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2021-02-12
Mark Abraham
Merge branch release-2021 into master
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-01-29
Mark Abraham
Merge branch release-2021
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2021-01-27
Pascal Merz
Remove constant acceleration groups
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2021-01-07
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2020-12-18
Mark Abraham
Merge branch release-2021
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2020-12-16
M. Eric Irrgang
Apply re-formatting to C++ in src/ tree.
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2020-12-11
Pascal Merz
Fix trx frame reading from modular simulator checkpoint...
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2020-12-02
Pascal Merz
Modular simulator: Disable invalid code paths
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-09-30
Pascal Merz
Fix bug resetting mdatoms masses to lambda=0 state
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2020-09-30
Pascal Merz
Fix #3694
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2020-09-27
Pascal Merz
Roll back "Ensure the modular simulator runs only when...
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2020-09-25
Mark Abraham
Ensure the modular simulator runs only when it should
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2020-09-23
Pascal Merz
Implement Berendsen thermostat for modular simulator
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2020-09-17
Pascal Merz
Rename VRescaleThermostat to VelocityScalingTemperature...
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2020-09-16
Pascal Merz
Implement modular checkpointing
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2020-09-08
Pascal Merz
Remove dependency of EnergyData on t_state
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2020-09-06
Pascal Merz
Prepare legacy checkpoint for modular simulator checkpo...
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2020-09-02
Berk Hess
Enable splitting of listed interaction calculation
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
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2020-08-07
Pascal Merz
Introduce GlobalCommunicationHelper
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2020-08-07
Pascal Merz
Improve modular simulator builders
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2020-08-07
Pascal Merz
Separate ISimulator interface and data
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2020-07-18
Pascal Merz
Follow up to "Separate StatePropagatorData element...
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2020-07-15
Pascal Merz
Separate Element from FreeEnergyPerturbationData
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2020-07-14
Pascal Merz
Separate energy data and element
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2020-07-08
Pascal Merz
Separate StatePropagatorData element
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2020-07-03
Pascal Merz
Separate ModularSimulator and ModularSimulatorAlgorithm
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2020-06-26
Artem Zhmurov
Make holder for simulation configuration
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2020-06-24
Berk Hess
Add class ListedForces
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2020-06-18
Pascal Merz
Modular simulator: Separate trajectory element and...
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2020-06-09
Artem Zhmurov
Make SD stuff private for update.cpp
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2020-05-06
Paul Bauer
Merge branch 'origin/release-2020' into master
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2020-04-07
Pascal Merz
Merge force and shellFC elements
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2020-04-07
Pascal Merz
Require explicit MPI_COMM for gmx_bcast and gmx_barrier
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2020-03-18
Berk Hess
Use WholeMoleculeTransform for orires and epsilon-surface
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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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2020-02-27
Pascal Merz
Use legacy code path for t_graph (modular simulator)
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2020-02-25
Magnus Lundborg
Fix out of sync checkpoint files in simulations sharing...
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2020-02-23
ejjordan
Use more forward declarations to removed header depende...
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
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2020-02-05
Pascal Merz
Merge VV implementations of ComputeGlobalsElement
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2020-02-01
Artem Zhmurov
Merge "Merge branch origin/release-2020 into master"
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2020-01-28
Paul Bauer
Merge branch origin/release-2020 into master
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2020-01-17
Berk Hess
Add check for shells and GPU update
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2020-01-09
Mark Abraham
Clean up ewald module internals
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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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2019-12-27
Paul Bauer
Merge origin/release-2019 into release-2020
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2019-12-12
Pascal Merz
Fix final configuration writing for modular simulator
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2019-11-29
Mark Abraham
Merge branch release-2019 into release-2020
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2019-11-20
Paul Bauer
Merge 'origin/release-2019' into release-2020
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2019-11-07
Paul Bauer
Apply clang-format to source tree
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2019-10-31
Pascal Merz
Check for contradicting environment variables (modular...
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2019-10-30
Pascal Merz
Fix doxygen for modular simulator
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2019-10-29
Pascal Merz
Fix compatibility check of modular simulator
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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-27
Pascal Merz
Enable forced rotation for modular simulator
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2019-10-23
Pascal Merz
Fix log writing (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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2019-10-22
Pascal Merz
Fix PmeLoadBalanceHelper initialization (modular simulator)
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2019-10-21
Artem Zhmurov
Add environment variable that changes the meaning of...
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2019-09-25
Szilárd Páll
Merge remote-tracking branch 'origin/release-2019'
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2019-09-24
Mark Abraham
Merge "Merge branch release-2019 into master"
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2019-09-24
Paul Bauer
Merge branch release-2019 into master
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2019-09-23
Pascal Merz
Parrinello-Rahman for md-vv
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2019-09-23
Pascal Merz
Parrinello-Rahman barostat for modular simulator (leap...
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2019-09-23
Pascal Merz
Introduce FEP into modular simulator
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2019-09-23
Pascal Merz
Fix vrescale thermostat integral (modular simulator)
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