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Rename files to follow style
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
readir.cpp
2021-04-17
Mark Abraham
Rename files to follow style
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2021-04-16
Paul Bauer
Fix AWH input reading
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2021-04-12
Mark Abraham
Improve docs and naming for MdModulesNotifiers
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2021-04-02
Paul Bauer
Replace gmx_mtop_ilistloop_all
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2021-03-22
Kevin Boyd
Clean up leaks in t_inputrec
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2021-03-19
Paul Bauer
Bulk change to const ref for mtop
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2021-03-10
Paul Bauer
Make AWH parameters proper C++
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2021-03-09
Joe Jordan
Use constexpr for physical constants and move them...
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2021-03-02
Paul Bauer
Modernize atom enums
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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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2021-02-11
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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2021-02-09
Pascal Merz
Make temperature and pressure coupling enums enum classes
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2021-02-07
Andrey Alekseenko
Replace custom implementations of GCD with std::gcd
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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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2021-01-19
Berk Hess
Change default MTS force group selection
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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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2020-12-14
Paul Bauer
Fix pull group index handling
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-24
Paul Bauer
Merge branch 'origin/release-2020' into merge-2020...
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2020-11-05
Paul Bauer
Merge branch 'origin/release-2021' into merge-2021...
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2020-11-05
Berk Hess
Disable MTS with SD integrator
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2020-10-27
Berk Hess
Refactor MTS preprocessing and checking
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2020-10-20
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-13
Joe Jordan
Fix segfault in pull reading
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2020-10-09
Berk Hess
Add MTS support for pull and AWH
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2020-10-09
Christian Blau
Remove dysfunctional QMMM interface pt5
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2020-10-07
Paul Bauer
Merge branch 'origin/release-2020' into merge-release...
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2020-10-01
Berk Hess
Move computeSlowForces into stepWork
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2020-09-30
Berk Hess
Move computeSlowForces into stepWork
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2020-09-25
Berk Hess
Fix grompp group handling with frozen system
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2020-09-10
Christian Blau
Simplify and fix how lambda values are set
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2020-09-08
Paul Bauer
Move densityfitting to its own directory
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2020-08-31
Paul Bauer
Merge branch 'release-2020' into master
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2020-08-20
Magnus Lundborg
Make it possible to use FEP lambda states as a reaction...
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2020-06-08
Kevin Boyd
Replace nbnxn_buffer_flags_t with vector
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2020-05-24
Kevin Boyd
Clean up grompp memory leaks in rotation and pull struc...
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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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2020-03-16
Christian Blau
Remove dysfunctional QMMM interface pt3
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2020-03-04
Magnus Lundborg
Separate AWH parameter reading and checking
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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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2020-03-02
Berk Hess
Fix center of mass motion removal with frozen atoms
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2020-03-02
Berk Hess
Fix nrdf with partial COMM removal
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2020-03-02
Paul Bauer
Revert "Remove frozen atoms from VCM groups"
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2020-03-02
Paul Bauer
Remove frozen atoms from VCM groups
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2020-02-28
Paul Bauer
Merge branch release-2019 into release-2020
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2020-02-18
Christian Blau
Split MdModuleNotifications into topics
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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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2020-01-24
Magnus Lundborg
Removed SC RPower 48 from FEP kernel
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2020-01-22
Berk Hess
Clarify COMM/posres grompp note
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2020-01-09
Artem Zhmurov
Make PBC type enumeration into PbcType enum class
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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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2019-12-18
Berk Hess
Change grompp decoupling SD warning to note
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2019-12-17
Berk Hess
Add note for COM removal with position restraints
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2019-12-12
Mark Abraham
Merge "Merge branch 'origin/release-2020' into master"
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2019-12-12
Paul Bauer
Merge branch 'origin/release-2020' into master
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2019-12-04
Christian Blau
Remove cutoff-scheme group from default mdout.mdp output
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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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2019-10-29
Paul Bauer
Merge branch 'release-2019' into master
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2019-10-18
Berk Hess
Update grompp cutoff-scheme warnings
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2019-10-01
Berk Hess
Completely remove charge groups
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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
Christian Blau
Grompp error for mismatching nst for energy calulation...
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2019-09-17
Berk Hess
Fix todos for update groups
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2019-09-16
Berk Hess
Remove obsolete mdp option ns-type
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2019-09-12
Berk Hess
Enable TPI with the Verlet cut-off scheme
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2019-09-01
Christian Blau
Add checkpointing for MdModules
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2019-08-26
Christian Blau
Activation of density fitting and move of module notifi...
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2019-08-25
Christian Blau
Index groups for MdModules from grompp
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2019-08-23
Mark Abraham
Update clang-tidy to clang version 8
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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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2019-08-20
Mark Abraham
Fix issues for clang-analyzer-8
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2019-08-16
Mark Abraham
Move keyvaluetreewriter code
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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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2019-07-02
Kevin Boyd
Remove references to ecutsGROUP
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2019-06-14
Paul Bauer
Merge branch release-2018 into release-2019
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2019-05-03
Paul Bauer
Replace t_grps with std::vector
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2019-04-16
Mark Abraham
Removed mdrun -gcom
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2019-04-10
Mark Abraham
Start making IMD and swap model IMDModule
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2019-04-04
Paul Bauer
Fix segmentation fault with simulated annealing
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2019-04-02
Paul Bauer
Add std::string case insensitive compare
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2019-04-02
Paul Bauer
Refactor gmx_group_t to SimulationAtomGroups
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2019-04-02
Paul Bauer
Fix simulated annealing and add test
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2019-03-04
Paul Bauer
Merge "Merge branch release-2019"
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biod.pnpi.spb.ru / alexxy / gromacs.git / history