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selimsami
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qforce
Apache License 2.0
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Update CI.yaml
#73
selimsami
closed
3 months ago
0
Implementation of ABF PES scanning for MM
#72
mattiafelice-palermo
opened
4 months ago
1
Feature Contribution: ABF Scan for MM PES in QForce
#71
mattiafelice-palermo
opened
4 months ago
2
Terminal hydrogens replaced with oxygen in GROMACS MD runs
#70
mattiafelice-palermo
opened
5 months ago
9
Support for AM1BCC charge
#69
xiki-tempula
opened
6 months ago
1
Fragments with possibly incorrect charge?
#68
mattiafelice-palermo
closed
6 months ago
8
Python ValueError when running propane example
#67
mattiafelice-palermo
closed
6 months ago
2
Saving AMBER prmtop files
#66
mmagithub
closed
10 months ago
1
Update CI.yaml
#65
selimsami
closed
11 months ago
0
Support of external NN potentials
#64
mmagithub
opened
1 year ago
7
Saving AMBER prmtop files (or convert Gromacs top to AMBER formats)
#63
mmagithub
opened
1 year ago
7
Amber
#62
mateuszanotto
opened
1 year ago
42
issues with xtb-torsiondrive
#61
selimsami
opened
2 years ago
7
Orca5
#60
rchiechi
closed
2 years ago
2
Help with running qforce - 3 issues
#59
simonlichtinger
opened
2 years ago
14
Add explanation on how to install qforce via the conda packagemanager
#58
jan-janssen
closed
2 years ago
2
Fix the tests
#57
xiki-tempula
closed
2 years ago
0
Remove ORCA dependency on NBO
#56
xiki-tempula
closed
2 years ago
0
Depreciate lone pairs and n_bonds
#55
selimsami
closed
2 years ago
1
Fragment identification fails when molecule has no hydrogens
#54
abigailmoody
closed
2 years ago
1
Update for ORCA 5.0.3
#53
xiki-tempula
closed
2 years ago
1
orca.py stucks in a loop if no NBO analysis was done
#52
vbochenkov
closed
2 years ago
15
Get rid of the conda which is just too slow
#51
xiki-tempula
closed
2 years ago
0
ORCA missing necessary files
#50
selimsami
closed
2 years ago
5
About the way torsion is saved in the qforce_fragments
#49
xiki-tempula
closed
2 years ago
3
A difficult case of xTB hessian
#48
xiki-tempula
closed
2 years ago
7
Writing the default section
#47
xiki-tempula
closed
2 years ago
3
sys.exit() or raise SystemExit
#46
xiki-tempula
closed
2 years ago
1
Using external LJ parameters
#45
xiki-tempula
closed
2 years ago
5
Reason for pulp<2.2
#44
xiki-tempula
closed
2 years ago
4
Add torsiondrive as a potential torsion scan tool.
#43
xiki-tempula
closed
2 years ago
4
xtb plugin
#42
xiki-tempula
closed
2 years ago
10
possibility of finding the scan output file in the same way as the hessian
#41
xiki-tempula
closed
2 years ago
9
Using a ready made topology file instead of the Hessain calculation
#40
xiki-tempula
opened
2 years ago
17
Implement a plugin to use Torsion Drive
#39
xiki-tempula
closed
2 years ago
22
The force constant for the improper dihedral
#38
xiki-tempula
closed
2 years ago
4
How to use the symmetrize
#37
xiki-tempula
opened
2 years ago
10
Charge not used during the dihedral fitting
#36
xiki-tempula
closed
2 years ago
9
Element goes assigned incorrectly during gmx dihedral optimisation
#35
xiki-tempula
closed
2 years ago
2
Add the test to test if LP is read correctly
#34
xiki-tempula
closed
2 years ago
5
Add support for ORCA/NBO6
#33
xiki-tempula
closed
2 years ago
2
Make the NBO error message more clear
#32
xiki-tempula
closed
2 years ago
0
About the charge used in dihedral fitting
#31
xiki-tempula
opened
2 years ago
1
Try to fix codecov
#30
xiki-tempula
closed
2 years ago
4
fix codecov
#29
xiki-tempula
closed
2 years ago
9
Get the CI
#27
xiki-tempula
closed
2 years ago
5
Make ORCA's method order independent
#26
selimsami
opened
2 years ago
0
Frame NBO reader such that it could read any NBO output
#25
xiki-tempula
closed
2 years ago
1
Use white space to delimit the space between parameters of the dihedral
#24
xiki-tempula
closed
2 years ago
2
Same fragments got computed twice
#23
xiki-tempula
opened
2 years ago
1
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