pren poltype issues - Githubissues

pren / poltype

POLTYPE: AMOEBA parametrization tool

https://pren.github.io/poltype

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Cyclopentane all-carbon ring torsions

#96 D16ERG closed 3 years ago
3
Torsions of small non-aromatic rings and quarternary carbon atoms in rings

#95 D16ERG closed 3 years ago
12
Equations added (tried to) in the torsion documentation

#94 DanieleLoco closed 3 years ago
0
Equations added (tried to) in the torsion documentation

#93 DanieleLoco closed 3 years ago
0
Attribute 'pcm' does not exist with use_gaus

#92 mquevill closed 3 years ago
1
High energy SP QM torsion, due to restarting without deleting "appropriate files"

#91 misterbrandonwalker closed 3 years ago
0
.gdmain file issue with poltype2

#90 DanieleLoco closed 3 years ago
1
OpenMP-Threads in output keyfiles

#89 mquevill opened 3 years ago
0
Cube files take up a lot of space

#88 mquevill closed 3 years ago
2
Not detecting scratch files

#87 EnriqueVqz92 closed 3 years ago
2
Use OpenBabel v3+

#86 mquevill closed 3 years ago
1
KeyError in databaseparser

#85 mquevill closed 3 years ago
1
Fix path to residue_connect.txt

#84 mquevill closed 3 years ago
1
Use absolute path for poltypepath

#83 mquevill closed 3 years ago
0
Fix maxdisk check

#82 mquevill closed 3 years ago
0
Clean up a few functions in writing files

#81 mquevill closed 3 years ago
0
Get ParmEd from Conda-Forge instead of GitHub

#80 mquevill closed 3 years ago
0
conda environment fails on parmed

#79 blakemertz closed 3 years ago
5
NOTICE To Everyone: Please redo torsion parameterization (if you needed torsion parameters).

#78 misterbrandonwalker closed 3 years ago
0
TypeError: iteration over a 0-d array

#77 ahmedo047 closed 3 years ago
4
fix bug for initializing toroptmethod

#76 zjing7 closed 3 years ago
3
remove redundant optimization step

#75 zjing7 closed 3 years ago
0
Conflicting flags with use_gausgeomoptonly

#74 mquevill closed 3 years ago
2
Generate final key and xyz files for single atom calls

#73 mquevill closed 3 years ago
0
ValueError call_subsystem

#72 BelyaevaJuly closed 3 years ago
7
Inconsistent or unspecified chg/mult

#71 BelyaevaJuly closed 3 years ago
1
Incorrect polarization groups for ions

#70 mquevill closed 3 years ago
2
Check for empty file in ReadList

#69 mquevill closed 3 years ago
0
Read in sleeptime from poltype.ini

#68 mquevill closed 3 years ago
0
Amoeba13 Support?

#67 nickjbrowning closed 3 years ago
1
Endless Loop

#66 nickjbrowning closed 3 years ago
1
Issues with SMARTS Database Parser

#65 mquevill closed 3 years ago
3
different parameters with updated poltype

#64 ahmedo047 closed 3 years ago
3
shutting down computer

#63 ahmedo047 closed 3 years ago
40
SMARTS Parse Error

#62 BelyaevaJuly closed 3 years ago
14
add ability to autogenerate final xyz and key file if input molecule is exact match to amoeba09.prm

#61 misterbrandonwalker closed 3 years ago
0
ValueError: Missing SMARTS-Atom Order

#60 BelyaevaJuly closed 3 years ago
6
ValueError Poltype 2.0

#59 BelyaevaJuly closed 3 years ago
5
value error

#58 ahmedo047 closed 3 years ago
1
RuntimeWarning

#57 ahmedo047 closed 3 years ago
7
Command strings now use shlex.quote() to properly escape shell charac…

#56 jacob-litman closed 3 years ago
0
add back support for two amino acids being connected (modifedresidue.py)

#55 misterbrandonwalker opened 3 years ago
9
check if valence/vdw parameters exist in database before doing any quantum calculations

#54 misterbrandonwalker closed 3 years ago
0
fragmenter repeating quantum calculations if parent molecule is same.

#53 misterbrandonwalker closed 3 years ago
0
Autodetection for partial double bond on covalent ligand with backbone is needed

#52 misterbrandonwalker closed 3 years ago
0
GrabMultipoleFrameDefintions when attached ligand to protein

#51 dmnesf closed 4 years ago
0
"Error: Invalid gaussian directory" when use_gausoptonly is flagged as true

#50 jpetersen48 closed 4 years ago
12
Separate poltype bashrc (or separate instructions) for outside vs Ren lab users

#49 elwait closed 4 years ago
0
README_INSTALL.MD double poltype installation

#48 elwait closed 4 years ago
0
Parse version in Valence class

#47 mquevill closed 4 years ago
0