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Fix kinetic energy and temperatures reporting
2020-12-02
Pascal Merz
Fix kinetic energy and temperatures reporting
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2020-11-10
Pascal Merz
Fix MTTK constant energy bugs
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2020-08-08
Mark Abraham
Fix typo in docs
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2020-04-14
Pascal Merz
Reintroduce LJ Ewald tables
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2020-04-03
Pascal Merz
Fix expanded ensemble on checkpoint restarts
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2020-02-26
Pascal Merz
Fix constraint contribution to dhdl (modular simulator)
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2020-02-26
Pascal Merz
Fix calculation of reciprocal terms in rerun
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2020-02-21
Pascal Merz
Use legacy code path for NMR restraints (modular simulator)
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2020-02-21
Pascal Merz
Correct for skewed box in non-DD modular simulator
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2020-02-14
Pascal Merz
Expand test coverage of exact continuation tests
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2020-02-14
Pascal Merz
Fix reading of checkpoints with Parrinello-Rahman ...
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2020-02-14
Pascal Merz
Fix Parrinello-Rahman scaling on initial step (modular...
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2020-02-14
Pascal Merz
Move modular simulator decision before checkpoint loading
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2020-02-13
Pascal Merz
Expose vsite counting
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2019-12-17
Pascal Merz
Fix exact continuation modular simulator
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2019-12-12
Pascal Merz
Test for expected output files
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2019-12-12
Pascal Merz
Fix final configuration writing for modular simulator
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2019-10-30
Pascal Merz
Fix doxygen 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 stop condition handling (modular simulator)
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2019-10-22
Pascal Merz
Fix signal propagation (modular simulator)
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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
Fix vrescale thermostat integral (modular simulator)
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2019-09-20
Pascal Merz
Fix restarts in modular simulator
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2019-09-20
Pascal Merz
Fix domdec for md-vv modular simulator
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2019-09-20
Pascal Merz
Run simulator equivalence tests in double precision...
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2019-09-17
Pascal Merz
Minor tweaks to sum_dhdl and setCurrentLambdasLocal
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2019-09-10
Pascal Merz
CompositeSimulatorElement for the modular simulator
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2019-09-06
Pascal Merz
ComputeGlobalsElement for the modular simulator
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2019-09-05
Pascal Merz
Introduce topology class for modular simulator
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2019-08-28
Pascal Merz
Introduce MicroState for modular simulator
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2019-08-05
Pascal Merz
Add trivial const qualifier to energy output
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2019-08-05
Pascal Merz
Add const getter to MDAtoms
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2019-08-05
Pascal Merz
Introduce SimulatorBuilder
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2019-07-09
Pascal Merz
Added trivial const qualifier to relax_shell_flexcon()
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2019-07-09
Pascal Merz
Const qualifier for forces in update_coords
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2019-05-16
Pascal Merz
Use Python 3
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2018-09-26
Pascal Merz
(Re-)fix typo in DD load balancing printing
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2018-09-25
Pascal Merz
Remove unnecessary functionality from do_rerun
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2018-09-25
Pascal Merz
Prepare rerun commit
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2018-09-18
Pascal Merz
Documentation fix: Rerun and nstlist
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2018-09-17
Pascal Merz
Fix typo in DD load balancing printing
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