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RagnarB83
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ash
ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
GNU General Public License v2.0
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Very good tool, how should I cite it?
#428
0xBytefuzz
closed
1 day ago
2
Seminario method or similair
#427
Erikna00
opened
5 days ago
3
Question regarding QM/MM with custom wavefunction file
#426
Lisa-Phan
closed
1 day ago
10
add angle and dihedral restraints in openMM interface and fix UnicodeDecodeError in orca interface
#425
YingrongChen
closed
2 weeks ago
3
readme update
#424
RagnarB83
closed
2 weeks ago
0
QMMM theory combined with NEB-TS
#423
0xBytefuzz
closed
3 months ago
4
Big update
#422
RagnarB83
closed
2 weeks ago
0
Request for Assistance: Detailed MM Energy Components in QM/MM Single-Point Energy Calculations
#421
0xBytefuzz
closed
3 months ago
4
ASH:MM part of QM/MM
#420
MilesYyh
closed
4 months ago
4
Running NEB with mofilesdir through Knarr interface
#419
Lisa-Phan
closed
3 months ago
8
Does ASH ensure total charge convervation during QM/MM simulation?
#418
Lactoria-cornuta
closed
1 week ago
1
Relaxed scan results for a dihedral angle are unphysical
#417
Lactoria-cornuta
closed
5 months ago
2
Questions about imitating your QM/MM interface
#416
Wodnerstruck
closed
1 week ago
6
Bugfixes and new interfaces
#415
RagnarB83
closed
4 months ago
0
Various small updates
#414
RagnarB83
closed
7 months ago
0
subash and environment file fixes
#413
RagnarB83
closed
8 months ago
0
subash submission script
#412
RagnarB83
closed
8 months ago
0
gitattributes file to fix language statistics
#411
RagnarB83
closed
8 months ago
0
Cleaning
#410
RagnarB83
closed
8 months ago
0
precommit eof and whitespace stuff
#409
RagnarB83
closed
8 months ago
0
Further cleanup
#408
RagnarB83
closed
8 months ago
0
Simplify ASH setup
#407
RagnarB83
closed
8 months ago
0
adding packaging as dependency
#406
RagnarB83
closed
8 months ago
0
- conda: openmm, pdbfixer, xtb-python added in environment.yml
#405
RagnarB83
closed
8 months ago
0
environment.yml file added
#404
RagnarB83
closed
8 months ago
0
further fixes for flake8
#403
RagnarB83
closed
8 months ago
0
Fixes for flake8 catches
#402
RagnarB83
closed
8 months ago
0
Update to README
#401
RagnarB83
closed
8 months ago
0
Big merge
#400
RagnarB83
closed
8 months ago
0
New
#399
RagnarB83
closed
10 months ago
0
OpenMM cleanup
#398
RagnarB83
closed
10 months ago
0
QM-code fixes
#397
RagnarB83
closed
10 months ago
0
fix bug for variable positions in OpenMM_Opt
#396
zhujianwei31415
closed
10 months ago
1
Clean Up Files
#395
Anselmoo
closed
8 months ago
2
🧹 Cleanup files and structure
#394
Anselmoo
closed
8 months ago
2
Update
#393
RagnarB83
closed
11 months ago
0
ForceReporter
#392
euhruska
closed
12 months ago
1
TeraChem allow all keywords
#391
euhruska
closed
1 year ago
1
New
#390
RagnarB83
closed
1 year ago
0
NEW->master merge
#389
RagnarB83
closed
1 year ago
0
Various cleanup and bugfixes
#388
RagnarB83
closed
1 year ago
0
Update
#387
RagnarB83
closed
1 year ago
0
New
#386
RagnarB83
closed
1 year ago
0
QUICK interface fixes
#385
RagnarB83
closed
1 year ago
0
openmm bugfix for changed masses
#384
RagnarB83
closed
1 year ago
0
New
#383
RagnarB83
closed
1 year ago
0
wrap_box_coords, pySCF MOM and pySCF pointchargegradient
#382
RagnarB83
closed
1 year ago
0
xtb improved error message
#381
RagnarB83
closed
1 year ago
0
Fixes
#380
RagnarB83
closed
1 year ago
0
A wrong message about XTB
#379
kol0760
closed
1 year ago
1
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