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plumed
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plumed2
Development version of plumed 2
https://www.plumed.org
GNU Lesser General Public License v3.0
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Confusion is energy units of free energy in well-tempered metadynamics.
#1041
Anujkumarp
closed
3 months ago
1
Track shortcut action usage
#1040
gtribello
closed
3 months ago
3
Switch refactor for210
#1038
Iximiel
closed
3 months ago
9
Heuristic optimization of priority queue merging
#1037
GiovanniBussi
closed
3 months ago
3
Sorted ActionSetup and added minimal atoms class to ensure that eggs with load keep working
#1036
gtribello
closed
3 months ago
8
Mklib deprecation warning for "core/Atoms.h"
#1035
Iximiel
closed
3 months ago
1
Initializing a large number of CVs
#1034
lizhuzh
opened
4 months ago
5
More features from hack-the-tree
#1033
gtribello
closed
3 months ago
3
Possible bug in EMMI
#1032
GiovanniBussi
opened
4 months ago
1
Added possibility to compare multiple kernels
#1031
GiovanniBussi
closed
4 months ago
1
Extensive optimization of grids
#1030
GiovanniBussi
closed
4 months ago
1
Added code to ensure that only those atoms that are used by actions t…
#1029
gtribello
closed
3 months ago
7
An example of using cuda within plumed: the COORDINATION
#1028
Iximiel
closed
4 months ago
8
Removed second build of active atom list to address issue #1025
#1027
gtribello
closed
4 months ago
2
Removed call to set that is used in DomainDecomposition.
#1026
gtribello
closed
4 months ago
5
Possible slow-down in htt (setting values in MPI code)
#1025
GiovanniBussi
closed
4 months ago
3
Possible slow down in htt (merging large vectors twice per step)
#1024
GiovanniBussi
opened
4 months ago
2
Optimize wholemolecules
#1023
GiovanniBussi
closed
4 months ago
15
Memory view (for pycv) and adding constexpr in Tools::pbc
#1022
Iximiel
closed
4 months ago
11
Setting flags to default true makes no sense so I added a plumed_merr…
#1021
gtribello
closed
4 months ago
3
Added new multicolour features from hack the tree
#1020
gtribello
closed
4 months ago
20
error in reweight procedure
#1019
gekbuccella
opened
4 months ago
0
Possible bug in EDS and pesmd
#1018
GiovanniBussi
closed
4 months ago
1
Solve problem with conda-build 24.1
#1017
GiovanniBussi
closed
4 months ago
1
Optimized getOutputQuantity to avoid string copies
#1016
GiovanniBussi
closed
4 months ago
7
Optimize get words
#1015
GiovanniBussi
closed
4 months ago
5
Added benchmark command line tool
#1014
gtribello
closed
4 months ago
5
Tutorials are harder to find
#1013
invemichele
opened
5 months ago
5
maze tutorial
#1012
amarye
opened
5 months ago
1
Optimize getWords()
#1011
GiovanniBussi
closed
4 months ago
1
Could I dump the indices of atoms of a CV with PLUMED directly?
#1010
erwusht
closed
5 months ago
1
problems with the link to mpi libraries (plumed version 2.9.0)
#1009
gekbuccella
opened
5 months ago
2
A confusion in the PLUMED histogram documentation
#1008
erwusht
opened
5 months ago
0
Removing the should from Exception.h
#1007
Iximiel
closed
6 months ago
1
Link plumed tutes
#1006
gtribello
closed
5 months ago
3
Issues with multiple degenerate groups using PBMetaD with PF
#1005
ruz088
opened
6 months ago
6
Revert "Revert "Fix resolution function numerical issue (#1002)""
#1004
carlocamilloni
closed
6 months ago
0
Revert "Fix resolution function numerical issue (#1002)"
#1003
carlocamilloni
closed
6 months ago
0
Fix resolution function numerical issue
#1002
hmcezar
closed
6 months ago
5
PyCV -- calling python within plumed
#1001
Iximiel
closed
4 months ago
22
Adding a RAII class to promote an object containt a symbol to be dlopened with RTLD_GLOBAL
#1000
Iximiel
closed
7 months ago
1
our XYZ parser read a box even if a box is not there
#999
carlocamilloni
opened
7 months ago
7
Drr fmt and regtest precision
#998
carlocamilloni
closed
7 months ago
1
ves regtests: reduce by one more (#995)
#997
carlocamilloni
closed
7 months ago
0
PyCV - calling python within plumed
#996
Iximiel
closed
6 months ago
2
ves regtests failing in GH Actions for Intel: reduce by one more digit
#995
valsson
closed
7 months ago
0
reduce precision of VES regtest failing on Intel clang
#994
valsson
closed
7 months ago
1
OPES: second attempt at fixing NaN problem for intel compiler
#993
invemichele
closed
7 months ago
0
OPES: Making parsing not reliant on NaN
#992
invemichele
closed
7 months ago
1
Test PR for pycv
#991
Iximiel
closed
7 months ago
1
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