issues
search
rinikerlab
/
PyGromosTools
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
https://rinikerlab.github.io/PyGromosTools/
MIT License
16
stars
14
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
fix in gromosPP
#314
pultar
opened
8 months ago
0
ExpandedRepdat_v3
#313
eruijsena
closed
9 months ago
0
assign correct potentials to coordinates
#312
eruijsena
closed
9 months ago
0
Expanded Repdat
#311
eruijsena
closed
9 months ago
1
Broken pyGromosTools examples
#310
JoStoe
opened
10 months ago
0
replace DataFrame.append for pandas.concat for pandas 2 compatibility
#309
fwaibl
opened
1 year ago
1
Trim equilibration from repdat
#308
candidechamp
closed
1 year ago
0
Fix loading trc.gz files, and writing trc without box info
#307
fwaibl
closed
1 year ago
4
Update README.md
#306
RiesBen
closed
1 year ago
1
@rotate is bool and not str
#305
pultar
closed
1 year ago
1
Update free_energy_calculation.py
#304
RiesBen
closed
1 year ago
3
changes to the RE-EDS and EDS blocks
#303
candidechamp
closed
1 year ago
0
Add CodeQL workflow for GitHub code scanning
#302
lgtm-com[bot]
closed
1 year ago
0
Add compatibility of Pygromos 1.2 to the Slurm submission system
#301
candidechamp
closed
1 year ago
2
adding representation
#300
RiesBen
closed
1 year ago
1
Consistent indices in PyGromos
#299
pultar
opened
1 year ago
0
Add basic getter get_totqm() in Tre class
#298
LaurianeJD
closed
1 year ago
2
Add basic getter get_totqm() in Tre class
#297
LaurianeJD
closed
1 year ago
2
Enhance trc class' functionality
#296
pultar
closed
1 year ago
3
Update comments for Gromos_System class
#295
LaurianeJD
closed
1 year ago
2
Addresses issue #293
#294
LaurianeJD
closed
1 year ago
5
Installation and minimal example not working
#293
LaurianeJD
closed
1 year ago
1
Pygromos tools v1.2
#292
eruijsena
closed
2 years ago
2
Bringing in Emilia's changes
#291
candidechamp
closed
2 years ago
1
Bringing Emilia's changes to V1.2
#290
candidechamp
closed
2 years ago
0
All logo files are here in high definition!
#289
robinwuff
closed
2 years ago
1
replica exchange simulation submission + minor reeds tweaks
#288
candidechamp
opened
2 years ago
2
doc update
#287
MTLehner
closed
2 years ago
0
Update README.md
#286
RiesBen
closed
2 years ago
1
Fix more jnbs
#285
MTLehner
closed
2 years ago
1
Hvap jnb update
#284
MTLehner
closed
2 years ago
0
Fix jupyterNotebooks: raw cells
#283
RiesBen
closed
2 years ago
0
Fix Jupyter Notebooks: raw cells look not nice.
#282
RiesBen
closed
2 years ago
0
Fix ti jnb
#281
MTLehner
closed
2 years ago
0
Tijnb fix
#280
RiesBen
closed
2 years ago
0
Tijnb fix
#279
RiesBen
closed
2 years ago
0
jnb vis-> view
#278
RiesBen
closed
2 years ago
1
hvap jnb fix
#277
MTLehner
closed
2 years ago
0
Doc build fix2
#276
MTLehner
closed
2 years ago
0
pre-commit fixes
#275
MTLehner
closed
2 years ago
0
Fix jnbs docs
#274
MTLehner
closed
2 years ago
0
copy example_files
#273
MTLehner
closed
2 years ago
0
doc build
#272
MTLehner
closed
2 years ago
0
no auto deploy in GitHub CI
#271
MTLehner
closed
2 years ago
0
jnb path addaptations
#270
RiesBen
closed
2 years ago
1
conda develop pages
#269
MTLehner
closed
2 years ago
0
pages no install
#268
MTLehner
closed
2 years ago
0
remove conda develop in pages
#267
MTLehner
closed
2 years ago
0
conda-build env update
#266
MTLehner
closed
2 years ago
0
fix pages and mamba
#265
MTLehner
closed
2 years ago
0
Next