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More const in edsam functions
2021-02-17
ejjordan
More const in edsam functions
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2021-01-24
M. Eric Irrgang
Update Dockerfiles for Python subpackages.
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2021-01-01
Michael Shirts
Expanded ensemble changes.
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2020-12-10
Berk Hess
A check for perturbed listed pairs beyond rlist
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2020-12-09
Pascal Merz
Fix dump of checkpoint files
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2020-11-11
Paul Bauer
Second GROMACS 2021 beta release
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2020-10-07
Paul Bauer
Fix excessive hackblock warning output
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2020-10-02
Christian Blau
Fix FEP lambda interpolation for reruns
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2020-09-17
David van der Spoel
Add release notes
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2020-09-15
Christian Blau
All coordinates in the density-guided-simulation group...
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2020-09-07
Christian Blau
Implement affine coordinate transformation
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2020-09-06
Pascal Merz
Modular simulator: Simplify velocity update dispatch
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2020-08-18
M. Eric Irrgang
Allow more granularity for public interfaces in build...
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2020-08-14
Pascal Merz
Introduce flexible ModularSimulatorAlgorithmBuilder...
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2020-08-07
Berk Hess
Add accumulation checks to ForeignLambdaTerms
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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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2020-07-09
Pascal Merz
Divide default communicator from DD communicators
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2020-07-08
Kevin Boyd
Use signed arithmetic in enumeration helper
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2020-07-08
Kevin Boyd
Enforce unsigned type in flags.
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2020-07-07
Artem Zhmurov
Make cl_nbparam into a struct
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2020-07-06
Berk Hess
Move foreign potential energy accumulation
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2020-07-06
Roland Schulz
Modernize STL usage
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2020-07-06
Kevin Boyd
Avoid overflow in RNG
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2020-07-03
Kevin Boyd
Fix segfault in gmx genrestr.
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2020-07-01
Christian Blau
Updated the change management documentation
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2020-06-22
Berk Hess
Move soft-core parameters to interaction_const_t
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2020-06-18
Paul Bauer
Fix missing #include <string>
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2020-06-12
Paul Bauer
Fix false initialization values in gmx hbond
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2020-06-09
Paul Bauer
Extract COM handling from trjconv
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