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Contains organisation-wide discussions relating to science, infrastructure, etc.
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Question about MBAR
#32
faranak1991
closed
11 months ago
3
compatibility of openff-2.1.0 and Amber 99SB-disp ff
#31
8marmar8
closed
1 year ago
4
Unable to make OFFMol from RDMol: RDMol has unspecified stereochemistry
#21
suice07
closed
1 year ago
5
Test issue
#3
lilyminium
closed
1 year ago
0
Are aromatic rings kekulized before assigning parameters?
#11
wenyan4work
closed
1 year ago
7
Is it currently possible to parameterize small (drug) molecules that have net charge != 0 with sage2?
#13
josephdepaoloboisvert
closed
1 year ago
1
Torsions with 90/270 degree phases are sometimes mis-applied
#9
wenyan4work
closed
1 year ago
19
MDL aromaticity model doesn't recognize aromatic atoms in HIS and TRP
#5
j-wags
closed
1 year ago
0
Is OpenFF 2.0 compatible with AMBER ff19sb? and if yes how to combine the protein and ligand prmtop file?
#7
aniketsh
closed
1 year ago
3
Issue with coordinates after equilibration
#15
yabmtm
closed
1 year ago
6
Post translational modifications example/tutorial
#17
DNA2RNA
closed
1 year ago
16