TinkerTools / poltype2

Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA

TinkerTools/poltype2 Issues

Parallel job submit & Restart from checkpoint
Updated 9 months ago
the parameter of the heme cofactor in Its ferrous and ferric Forms
Updated 9 months ago2
Installation
Updated a year ago4
Large molecule has final charge
Updated a year ago4
H atoms are added to _-poleditin.txt despite "addhydrogentocharged=False"
Closed a year ago5
Issue during torsion restrains with nitriles
Closed a year ago7
ATTACH -- Too many 1-3 Connected Atoms Attached to Atom
Closed a year ago5
Running Poltype2 for Nitrobenzene
Closed a year ago4
Neat Liquid Simulations
Updated a year ago
GDMA Input Typo Radus
Closed a year ago
Error during Torsion - Torsion did not reach target dihedral angle!
Closed a year ago2
Torsion scan graphs
Updated a year ago
amoebabio18.prm missing torsion
Updated 2 years ago
RDKit Error Parsing Nitrogen SMARTS
Closed 2 years ago
Poltype parameterization fails at potential (6) Fit Electrostatic Parameters to Target Grid
Closed 2 years ago3
Poltype hangs with complex after new pull
Closed 2 years ago9
Experimenting: Psi4 segfault
Closed 2 years ago272
Example of parameterization
Closed 2 years ago6
Can't run example hydration free energy test
Closed 2 years ago1
atomic polarizabilities assignment
Closed 2 years ago3
Memory allocation error
Closed 2 years ago68
Suspicious asignment of polarizabilities
Closed 2 years ago1
Interpretation of OPENME outputs
Closed 2 years ago3
Torsion fit pngs - inconsistency in 0 vs. 360 deg?
Closed 2 years ago5
Keyword "jobsatsametime" not working; Cannot allocate memory due to too many jobs started - using Psi4
Closed 3 years ago10
G09 vs G16 issue - Poltype2 gets stuck after OPT_1 step; Restart overwrites normally terminated *opt_1.log
Closed 3 years ago18
Error in when running ModifiedAminoAcid
Closed 3 years ago2
IndexError: list index out of range
Closed 3 years ago4
ValueError: torsion parameters are all zero torsion
Closed 3 years ago1
Cyclopentane all-carbon ring torsions
Closed 3 years ago7