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Reimplement constant acceleration groups
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
readir.cpp
2021-10-29
Berk Hess
Reimplement constant acceleration groups
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2021-10-28
Berk Hess
Document and clean up do_numbering()
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2021-10-18
Andrey Alekseenko
Merge release-2021 into master
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2021-10-05
Sebastian Kehl
Uncapitalize sc-gapsys parameters in input.
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2021-10-05
Sebastian Kehl
Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.
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2021-10-05
Sebastian Kehl
Rename sc-scale-X-gapsys to sc-gapsys-scale-X.
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2021-10-05
Sebastian Kehl
Fix range checks for new parameters.
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2021-10-05
Sebastian Kehl
Introduce explicit parameters for gapsys-sc.
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2021-10-05
Sebastian Kehl
Swap position of sc-function in readir.
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2021-10-05
Sebastian Kehl
Add gapsys softcore function.
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2021-09-21
Berk Hess
Expanded the GetIrTest behavior to enable efficient...
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2021-09-14
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-09-03
Paul Bauer
Add support for transformation pull coordinates
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2021-08-30
Berk Hess
Fix grompp note on comm removal with posres
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2021-08-19
Andrey Alekseenko
Merge remote-tracking branch 'origin/release-2021'...
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2021-08-16
Berk Hess
grompp no longer modifies nstcomm
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2021-06-29
Paul Bauer
Merge branch release-2021 into master
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2021-06-17
Mark Abraham
Rework -Weverything
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2021-05-19
Joe Jordan
Clean up some headers in mdlib
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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
Joe Jordan
clang-tidy-11 fixes for gmxpreprocess
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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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2021-03-25
Berk Hess
Fix grompp position restraint reference check
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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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2021-03-05
Paul Bauer
Merge branch release-2020 into merge-2020-into-2021
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2021-03-02
Paul Bauer
Modernize atom enums
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2021-02-25
Pascal Merz
Disable cos acceleration for non leap-frog code paths
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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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