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openforcefield
/
standards
A repository of the standards employed across the Open Force Field Consortium.
https://openforcefield.github.io/standards
MIT License
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#67
mattwthompson
closed
1 month ago
1
docs: broken link for working with AMBER/GROMACS
#66
ethanholz
closed
1 month ago
2
Clarify improper definition in spec, including figure illustrating torsions
#65
jchodera
opened
2 months ago
1
match="once", match="all_permutations" not described in spec
#64
lilyminium
opened
3 months ago
2
Proposal to add an in-plane angle parameter to the DivalentLonePair virtual site type
#63
tom-potter-cresset
opened
3 months ago
5
[Merge after EP 0010] Housekeeping
#62
j-wags
closed
3 months ago
2
OFF-EP-0010
#61
lilyminium
closed
3 months ago
2
Description of `default_idivf="auto"` not in accordance with community understanding
#60
mattwthompson
closed
3 months ago
2
Define or remove `idivf`
#59
mattwthompson
closed
3 months ago
1
Bump actions/setup-python from 4 to 5
#58
dependabot[bot]
closed
6 months ago
0
Fix typo in `DivalentLonePair` description
#57
mattwthompson
closed
8 months ago
0
SMIRNOFF spec should link to stable versions of external docs
#56
mattwthompson
opened
9 months ago
0
OFF-EP-0009
#55
mattwthompson
closed
9 months ago
2
Bump actions/checkout from 3 to 4
#54
dependabot[bot]
closed
10 months ago
0
OFF-EP 0008 — Periodicity-dependent vdW methods and "no-cutoff" option
#53
mattwthompson
closed
11 months ago
3
SMIRNOFF: Support other mixing/combination rules
#52
mattwthompson
opened
1 year ago
0
Coulomb PME convergence criteria no specified?
#50
mrshirts
opened
1 year ago
2
vdW section should support different methods for periodic and non-periodic systems
#51
mattwthompson
closed
11 months ago
9
SMIRNOFF: Remove details not part of the specification
#49
mattwthompson
opened
1 year ago
0
SMIRNOFF: Allow vdW potentials other than 12-6 Lennard-Jones
#46
mattwthompson
opened
1 year ago
3
Update SMIRNOFF committee and list in EP template
#45
j-wags
closed
1 year ago
1
OFF-EP 0007b — Add long-range vdW treatment attribute in vdW section (alternative to OFF-EP 0007)
#44
jchodera
opened
1 year ago
5
clarify fractional bondorder method support
#43
mikemhenry
opened
1 year ago
0
Clairfy `ImproperTorsions` `potential` attribute
#42
mikemhenry
closed
1 year ago
1
Clarification of `potential` attribute for `ImproperTorsions`
#41
mikemhenry
closed
1 year ago
7
OFF-EP 0007 — Add long-range dispersion attribute in vdW section
#40
mattwthompson
opened
1 year ago
7
Remove `long_range_dispersion` from vdW section samples
#39
mattwthompson
closed
1 year ago
1
Clarify that `long_range_dispersion` is implicit in vdW section version 0.3
#38
mikemhenry
closed
1 year ago
11
Bump actions/setup-python from 3 to 4
#37
dependabot[bot]
closed
2 years ago
1
Fix rendering in constraints section
#36
mattwthompson
closed
2 years ago
1
OFF-EP 0006
#35
SimonBoothroyd
closed
2 years ago
0
OFF-EP 0005b
#34
jchodera
closed
2 years ago
12
Bump actions/checkout from 2 to 3
#33
dependabot[bot]
closed
2 years ago
1
Bump actions/setup-python from 2 to 3
#32
dependabot[bot]
closed
2 years ago
1
Fix typos in virtual sites table
#31
mattwthompson
closed
2 years ago
0
OFF-EP 0005
#30
mattwthompson
closed
2 years ago
4
SMIRNOFF: PME electrostatics cannot be applied to non-periodic systems
#29
mattwthompson
closed
2 years ago
13
Fix formatting in virtual sites section
#28
mattwthompson
closed
2 years ago
0
Modify OFF-EP template to include "Alternatives considered" section?
#27
jchodera
closed
2 years ago
4
Revert "Revert "OFF-EP 0001""
#26
j-wags
closed
2 years ago
0
Revert "OFF-EP 0001"
#25
j-wags
closed
2 years ago
0
OFF-EP 0004
#24
mattwthompson
closed
5 months ago
1
OFF-EP 0003
#23
mattwthompson
closed
5 months ago
5
OFF-EP 0002
#22
mattwthompson
closed
5 months ago
2
OFF-EP 0001
#21
mattwthompson
closed
2 years ago
10
Website should be versioned
#20
mattwthompson
opened
2 years ago
0
SMIRNOFF: Support interpolated improper torsions
#19
mattwthompson
opened
2 years ago
6
SMIRNOFF: handling of small periodic systems
#18
mrshirts
closed
10 months ago
3
SMIRNOFF: definition of vacuum dielectric constant?
#17
mrshirts
opened
2 years ago
1
SMIRNOFF: The switching function is never explicitly specified
#16
mattwthompson
closed
9 months ago
4
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