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TinkerTools
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poltype2
Poltype 2: Automated Parameterization and Free Energy Prediction for AMOEBA
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Getting Error while running poltype2
#53
pradipchm
opened
1 day ago
3
Issue ldataparser
#52
TimotheMelin
closed
1 month ago
1
Add try execpt to optimize torsion with geometric + fennix
#51
TimotheMelin
closed
1 month ago
0
running separate qm calculations
#50
scinikhil
opened
1 month ago
4
Title card in final.xyz breaks neat liquid simulation workflow
#49
ghost
opened
1 month ago
0
Merge Fennix branch to master
#48
leucinw
closed
1 month ago
0
Multiple conformers in ESP fitting does not work
#47
ghost
closed
2 months ago
1
Fragmenting approach for DMA
#46
leucinw
closed
2 months ago
0
Unable to create poltype2 conda environment due to conflicts between packages
#45
JMorado
closed
3 months ago
1
retaining original coordinates of input molecules
#44
blakemertz
closed
4 months ago
3
installation missing prtdcd.f
#43
agoliaei
closed
5 months ago
2
xtb not included in environment.yml but called in parameterization
#42
blakemertz
closed
5 months ago
1
selectivity of tautomers for parameterization
#41
blakemertz
closed
5 months ago
3
How can I assign atom classes from amoeba18bio to speficied atoms during parameterization?
#40
Blossomstripe
opened
5 months ago
0
Spatial::LSTCAP
#39
mayank-kohli
closed
6 months ago
4
Error with poledit
#38
mayank-kohli
closed
6 months ago
2
Problem in energy minimization
#37
heman3333
opened
6 months ago
0
Parallel job submit & Restart from checkpoint
#36
Ericwang6
opened
9 months ago
0
the parameter of the heme cofactor in Its ferrous and ferric Forms
#35
Cynthia-0807
opened
9 months ago
2
merge branch assignment
#34
leucinw
closed
11 months ago
0
Installation
#33
zimb3l
opened
1 year ago
4
H atoms are added to _-poleditin.txt despite "addhydrogentocharged=False"
#32
jacekkozuch
closed
1 year ago
5
Neat Liquid Simulations
#31
cdpoon
opened
1 year ago
0
Running Poltype2 for Nitrobenzene
#30
cdpoon
closed
1 year ago
4
ATTACH -- Too many 1-3 Connected Atoms Attached to Atom
#29
anessler
closed
1 year ago
5
GDMA Input Typo Radus
#28
anessler
closed
1 year ago
0
add option 'userconformation'
#27
CanisW
closed
1 year ago
0
Torsion scan graphs
#26
DanieleQubit
opened
1 year ago
0
Error during Torsion - Torsion did not reach target dihedral angle!
#25
jacekkozuch
closed
1 year ago
2
Issue during torsion restrains with nitriles
#24
jacekkozuch
closed
1 year ago
7
amoebabio18.prm missing torsion
#23
BJWiley233
opened
1 year ago
0
RDKit Error Parsing Nitrogen SMARTS
#22
anessler
closed
1 year ago
0
Large molecule has final charge
#21
BJWiley233
opened
1 year ago
2
Poltype parameterization fails at potential (6) Fit Electrostatic Parameters to Target Grid
#20
D16ERG
closed
1 year ago
3
Poltype hangs with complex after new pull
#19
BJWiley233
closed
1 year ago
9
Can't run example hydration free energy test
#18
todacp
closed
1 year ago
1
Example of parameterization
#17
moradza
closed
1 year ago
6
atomic polarizabilities assignment
#16
vojtechkostal
closed
1 year ago
3
Suspicious asignment of polarizabilities
#15
vojtechkostal
closed
1 year ago
1
Bug fix if "torsion" is in parameter file path name in key file
#14
CanisW
closed
2 years ago
0
Fix bug on fragment detection using SMARTS string
#13
zjing7
closed
2 years ago
1
Memory allocation error
#12
QDelobel
closed
1 year ago
68
Experimenting: Psi4 segfault
#11
BJWiley233
closed
1 year ago
272
Update KillJob to kill leftover child processes
#10
CanisW
closed
2 years ago
0
Update electrostaticpotential.py
#9
hesam-a
closed
2 years ago
3
Interpretation of OPENME outputs
#8
blakemertz
closed
2 years ago
3
Torsion fit pngs - inconsistency in 0 vs. 360 deg?
#7
jacekkozuch
closed
2 years ago
5
Keyword "jobsatsametime" not working; Cannot allocate memory due to too many jobs started - using Psi4
#6
jacekkozuch
closed
2 years ago
10
G09 vs G16 issue - Poltype2 gets stuck after OPT_1 step; Restart overwrites normally terminated *opt_1.log
#5
jacekkozuch
closed
2 years ago
18
Error in when running ModifiedAminoAcid
#4
jacekkozuch
closed
2 years ago
2
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