Ecosyste.ms: Issues

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GitHub / molmod/QuickFF issues and pull requests

#23 - Compatibility with general small molecule forcefields

Issue - State: open - Opened by kantundpeterpan almost 4 years ago - 1 comment

#22 - Confirmation for BENDCOS parameters calls in LAMMPS

Issue - State: closed - Opened by camilofs about 4 years ago - 2 comments

#21 - Input bug qff-input-ei

Issue - State: open - Opened by SanderBorgmans about 4 years ago - 1 comment

#20 - How to generate the force filed parameters by vasprun.xml?

Issue - State: open - Opened by harrypotty18 about 4 years ago - 1 comment

#19 - Bugfix pickle

Pull Request - State: closed - Opened by SanderBorgmans over 4 years ago - 2 comments

#18 - coercing to Unicode: need string or buffer, PosixPath found

Issue - State: open - Opened by ignaspakamore almost 5 years ago - 1 comment

#17 - Multiple molecules?

Issue - State: open - Opened by tantrev almost 5 years ago - 1 comment

#16 - bugfix dihedrals in high symmetry case (180 degrees)

Pull Request - State: closed - Opened by jelle-w almost 5 years ago

#15 - QuickFF 2.2.5 + Yaff 1.6.0

Issue - State: closed - Opened by SanderBorgmans almost 5 years ago - 1 comment

#14 - Conda package

Issue - State: closed - Opened by jan-janssen almost 5 years ago - 2 comments

#13 - Add dont_traj setting when restarting from trajectory

Pull Request - State: open - Opened by SanderBorgmans about 5 years ago - 2 comments

#12 - Bug when loading trajectories without using PT_ALL setting

Pull Request - State: closed - Opened by SanderBorgmans about 5 years ago

#11 - Dont terms

Pull Request - State: closed - Opened by SanderBorgmans about 5 years ago

#10 - PT estimate change

Pull Request - State: closed - Opened by SanderBorgmans about 5 years ago

#9 - How to generate periodic MOF force field?

Issue - State: closed - Opened by realJohnLock almost 6 years ago - 3 comments

#8 - Consistent cross terms

Pull Request - State: closed - Opened by stevenvdb almost 6 years ago - 1 comment

#7 - How to get the parameters of Lennard-Jones potential?

Issue - State: open - Opened by pincher-chen almost 6 years ago - 1 comment

#6 - Logger object has no attribute log_level

Issue - State: open - Opened by paulsh1957 almost 6 years ago - 4 comments

#5 - Updates for HORTON 2.x

Pull Request - State: closed - Opened by tovrstra about 8 years ago - 1 comment

#4 - Solve FutureWarning comparison to None

Pull Request - State: closed - Opened by tovrstra about 8 years ago

#3 - Add minimal .gitignore

Pull Request - State: closed - Opened by tovrstra about 8 years ago

#2 - Optional CHARMM22 output files

Pull Request - State: closed - Opened by tovrstra about 8 years ago

#1 - Minor fixes install guide

Pull Request - State: closed - Opened by tovrstra over 8 years ago - 1 comment