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openforcefield
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smirnoff99Frosst
A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
Creative Commons Attribution 4.0 International
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Update setup.py to install ALL files
#58
bannanc
closed
7 years ago
2
replace 'R' with 'x'
#57
bannanc
closed
7 years ago
1
Conda install location question
#56
bannanc
closed
4 years ago
8
README smirnoff typo
#55
bannanc
closed
7 years ago
2
Change 'R' to 'x' to be RDKit compatible
#54
bannanc
closed
7 years ago
3
XML tag
#53
davidlmobley
closed
7 years ago
4
Fix "[#1:1]-[#6X4]~[*;+1;+2]"
#52
bannanc
closed
7 years ago
1
Change `[#1:1]-[#6X4]~[*;+1;+2]` to `[#1:1]-[#6X4]~[*+1,*+2]`
#51
bannanc
closed
7 years ago
3
Conda installing on different channels
#50
bannanc
closed
4 years ago
15
Parameters that need further investigation
#49
bannanc
opened
7 years ago
0
Smiff typo
#48
bannanc
closed
7 years ago
0
pull in master
#47
bannanc
closed
7 years ago
1
Elements and Functional Groups Currently not covered
#46
bannanc
opened
7 years ago
5
Update for ongoing development
#45
davidlmobley
closed
7 years ago
0
Handle version in SMIRNOFF XML files (and renaming from SMIRFF)
#44
bannanc
opened
7 years ago
2
rename to smirnoff and add changes in smarty pull request
#43
bannanc
closed
7 years ago
4
CT-Nitro group N torsion
#42
bannanc
closed
7 years ago
1
Torsions around non-single C~S bonds
#41
bannanc
closed
7 years ago
1
Confusing trivalent sulfur that shouldn't get a generic but does
#40
bannanc
closed
7 years ago
6
torsions around Positively charged aromatic nitrogens
#39
bannanc
closed
7 years ago
6
Change order to appropriately type Carboxylates
#38
bannanc
closed
7 years ago
5
Discussion on odd C~O bonds like Carbon Dioxide and Carbon Monoxide
#37
bannanc
closed
7 years ago
6
Confusing angle in nitro like group
#36
bannanc
closed
7 years ago
3
Update name of repo in README to smirnoff99frosst
#35
davidlmobley
closed
7 years ago
2
Parameters that should be more generic
#34
bannanc
closed
7 years ago
7
S-Halogen (not in parm99/parm@Frosst)
#33
bannanc
closed
7 years ago
2
Torsions around P-N (not in Parm99/Parm@Frosst)
#32
bannanc
closed
7 years ago
14
Missing some S-H bonds
#31
bannanc
closed
7 years ago
2
Tellurium parameters (not in AMBER)
#30
bannanc
closed
7 years ago
6
Fix pre-link script warning by using new noarch syntax, preserve egg file.
#29
nathanmlim
closed
7 years ago
0
Fix pre-link script warning?
#28
nathanmlim
closed
7 years ago
1
Missing divalent carbon to halogens
#27
bannanc
closed
7 years ago
3
P-Halogens bond (not in parm99/parm@Frosst)
#26
bannanc
closed
7 years ago
7
Silicon parameters (not in AMBER)
#25
bannanc
closed
7 years ago
1
Halogens-N bond (not in Parm99/Parm@Frosst)
#24
bannanc
closed
7 years ago
8
*-O-O-* Torsion (not in parm99/parm@Frosst)
#23
bannanc
closed
7 years ago
7
Boron parameters (not in AMBER)
#22
bannanc
closed
7 years ago
1
H-P bonds (not in parm99/parm@Frosst)
#21
bannanc
closed
7 years ago
4
S-P bonds (not in parm99/parm@Frosst)
#20
bannanc
closed
7 years ago
2
Conda installable
#19
nathanmlim
closed
7 years ago
1
Update README.md to include latest zenodo DOI.
#18
davidlmobley
closed
7 years ago
0
Update README.md to reflect latest changes
#17
davidlmobley
closed
7 years ago
0
Fixing Date
#16
bannanc
closed
7 years ago
1
More general ether torsion
#15
bannanc
closed
7 years ago
2
Investigating generic parameters assigned to DrugBank Molecules
#14
bannanc
closed
7 years ago
21
Make forcefield conda installable
#13
davidlmobley
closed
7 years ago
5
Rename as per smarty issue
#12
davidlmobley
closed
7 years ago
3
Fix smirks for C -OS bond length
#11
davidlmobley
closed
7 years ago
0
Investigate four-membered ring parameters
#10
davidlmobley
closed
6 years ago
1
Switch to MIT license for OpenMM compatibility.
#9
davidlmobley
closed
7 years ago
0
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