rsdefever GAFF-foyer issues - Githubissues

rsdefever / GAFF-foyer

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can we have GAFF-version with charged atoms

#13 thangckt closed 2 years ago
1
Add routine for typing the "pair" types

#12 jennyfothergill opened 3 years ago
1
Add name and version to xmls

#11 jennyfothergill opened 3 years ago
1
Foyer defaults to using the gaff_nosmartsdefs.xml

#10 chrisjonesBSU opened 3 years ago
6
updates to foyer cause UserWarning and ValidationWarning

#9 jennyfothergill opened 4 years ago
1
For non-neutral molecule, I think it will make the same mistake as antechamber.

#8 Kexin-Zhang-UCAS opened 4 years ago
2
`chgscale` in ParmEd structure gets set to 1.0 when applying GAFF force field

#7 rmatsum836 opened 4 years ago
0
Cleaning up

#6 rsdefever closed 5 years ago
0
Fixing mistake with impropers

#5 rsdefever closed 5 years ago
0
Revert "Adding support for impropers"

#4 rsdefever closed 5 years ago
0
Adding support for impropers

#3 rsdefever closed 5 years ago
0
Validate parameters

#2 ahy3nz opened 5 years ago
2
Update entrypoints

#1 rsdefever closed 5 years ago
0