issues
search
RagnarB83
/
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
62
stars
13
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Inquiry on Generating and Importing Velocity Data for Restarting Simulations in ASH
#442
thereexist
opened
7 hours ago
0
New
#441
RagnarB83
closed
2 days ago
0
Bugfixes
#440
RagnarB83
closed
1 week ago
0
Oniom with orca/xtb
#439
quanp
opened
2 weeks ago
7
Minor fixes
#438
RagnarB83
closed
1 month ago
0
Strange bug with xtb and solvent
#437
quanp
closed
1 month ago
2
small update
#436
RagnarB83
closed
1 month ago
0
Merge pull request #434 from RagnarB83/master
#435
RagnarB83
closed
1 month ago
0
merge
#434
RagnarB83
closed
1 month ago
0
lint fix
#433
RagnarB83
closed
1 month ago
0
Bugfixes and some new
#432
RagnarB83
closed
1 month ago
0
Bug & issue report
#431
Zuttergutao
opened
1 month ago
13
How to run Multiple metadynamics simulations
#430
Zuttergutao
closed
1 month ago
4
Question on ASH's default convergence behavior on QM/MM jobs and broken-symmetry behavior
#429
Lisa-Phan
closed
1 month ago
2
Very good tool, how should I cite it?
#428
0xBytefuzz
closed
1 month ago
2
Seminario method or similair
#427
Erikna00
opened
2 months ago
5
Question regarding QM/MM with custom wavefunction file
#426
Lisa-Phan
closed
1 month ago
10
add angle and dihedral restraints in openMM interface and fix UnicodeDecodeError in orca interface
#425
YingrongChen
closed
2 months ago
3
readme update
#424
RagnarB83
closed
2 months ago
0
QMMM theory combined with NEB-TS
#423
0xBytefuzz
closed
5 months ago
4
Big update
#422
RagnarB83
closed
2 months ago
0
Request for Assistance: Detailed MM Energy Components in QM/MM Single-Point Energy Calculations
#421
0xBytefuzz
closed
5 months ago
4
ASH:MM part of QM/MM
#420
MilesYyh
closed
6 months ago
4
Running NEB with mofilesdir through Knarr interface
#419
Lisa-Phan
closed
5 months ago
8
Does ASH ensure total charge convervation during QM/MM simulation?
#418
Lactoria-cornuta
closed
2 months ago
1
Relaxed scan results for a dihedral angle are unphysical
#417
Lactoria-cornuta
closed
7 months ago
2
Questions about imitating your QM/MM interface
#416
Wodnerstruck
closed
2 months ago
6
Bugfixes and new interfaces
#415
RagnarB83
closed
6 months ago
0
Various small updates
#414
RagnarB83
closed
9 months ago
0
subash and environment file fixes
#413
RagnarB83
closed
10 months ago
0
subash submission script
#412
RagnarB83
closed
10 months ago
0
gitattributes file to fix language statistics
#411
RagnarB83
closed
10 months ago
0
Cleaning
#410
RagnarB83
closed
10 months ago
0
precommit eof and whitespace stuff
#409
RagnarB83
closed
10 months ago
0
Further cleanup
#408
RagnarB83
closed
10 months ago
0
Simplify ASH setup
#407
RagnarB83
closed
10 months ago
0
adding packaging as dependency
#406
RagnarB83
closed
10 months ago
0
- conda: openmm, pdbfixer, xtb-python added in environment.yml
#405
RagnarB83
closed
10 months ago
0
environment.yml file added
#404
RagnarB83
closed
10 months ago
0
further fixes for flake8
#403
RagnarB83
closed
10 months ago
0
Fixes for flake8 catches
#402
RagnarB83
closed
10 months ago
0
Update to README
#401
RagnarB83
closed
10 months ago
0
Big merge
#400
RagnarB83
closed
10 months ago
0
New
#399
RagnarB83
closed
12 months ago
0
OpenMM cleanup
#398
RagnarB83
closed
1 year ago
0
QM-code fixes
#397
RagnarB83
closed
1 year ago
0
fix bug for variable positions in OpenMM_Opt
#396
zhujianwei31415
closed
1 year ago
1
Clean Up Files
#395
Anselmoo
closed
10 months ago
2
🧹 Cleanup files and structure
#394
Anselmoo
closed
10 months ago
2
Update
#393
RagnarB83
closed
1 year ago
0
Next