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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
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14
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mamba->conda for pages
#264
MTLehner
closed
2 years ago
1
Update README.md
#263
RiesBen
closed
2 years ago
0
Update pages-build-deployment.yml
#262
RiesBen
closed
2 years ago
0
Update pygromos.py
#261
RiesBen
closed
2 years ago
1
remove lgtm config
#260
MTLehner
closed
2 years ago
1
deploy fix
#259
MTLehner
closed
2 years ago
1
conda->mamba
#258
MTLehner
closed
2 years ago
1
fix lgtm
#257
MTLehner
closed
2 years ago
1
Update build_docs.sh
#256
RiesBen
closed
2 years ago
1
Doc update3
#255
RiesBen
closed
2 years ago
3
Remove build.yml
#254
RiesBen
closed
2 years ago
1
build and deploy seperation
#253
MTLehner
closed
2 years ago
1
rename deploy
#252
MTLehner
closed
2 years ago
1
Update pages-build-deployment.yml
#251
RiesBen
closed
2 years ago
1
build and deploy
#250
MTLehner
closed
2 years ago
1
adding conf. yml.
#249
RiesBen
closed
2 years ago
1
Update README.md
#248
MTLehner
closed
2 years ago
1
Doc update
#247
RiesBen
closed
2 years ago
1
qmmm jnb fix
#246
MTLehner
closed
2 years ago
1
Black update
#245
MTLehner
closed
2 years ago
1
Small changes and bug fixes to solvation free energy approach
#244
MTLehner
closed
2 years ago
4
Example traj update
#243
katzberger
closed
2 years ago
1
Work folder changing in simulations
#242
MTLehner
closed
2 years ago
2
ff rework
#241
MTLehner
closed
2 years ago
10
Gromos modules
#240
RiesBen
closed
2 years ago
7
WIP:Pymaketop
#239
MTLehner
closed
2 years ago
9
PyMakeTop
#238
MTLehner
opened
2 years ago
0
pleasing pep8
#237
RiesBen
closed
2 years ago
63
pep8
#236
MTLehner
closed
2 years ago
10
Removing-unnecessary-ClassVariables
#235
RiesBen
closed
2 years ago
4
XYZ bug fix
#234
MTLehner
closed
2 years ago
1
Add for cnf?
#233
RiesBen
opened
2 years ago
1
WIP: Implementing py make top
#232
RiesBen
closed
2 years ago
1
Solv free energy
#231
MTLehner
closed
2 years ago
1
integrating ambertools pipeline
#230
SalomeRonja
closed
2 years ago
4
Mtb
#229
MTLehner
closed
2 years ago
22
GromosBinaryDetectionChangedLocation
#228
RiesBen
closed
2 years ago
19
Pre-Commit and Code-Standards
#227
MTLehner
opened
2 years ago
2
Trajectory update trc
#226
katzberger
closed
2 years ago
16
Release3
#225
katzberger
closed
2 years ago
0
nicer and correctre env definitions
#224
RiesBen
closed
2 years ago
1
TrajectoryUpdate_TRC
#223
RiesBen
closed
2 years ago
1
Repex submission new
#222
candidechamp
closed
2 years ago
5
Pre commit
#221
MTLehner
closed
2 years ago
4
WIP: AlchemicalFE-Systems
#220
RiesBen
opened
2 years ago
5
Nice code, but move to utils
#219
RiesBen
closed
2 years ago
2
CI update
#218
MTLehner
closed
2 years ago
1
Test warnings
#217
MTLehner
closed
2 years ago
2
CI Warnings
#216
MTLehner
closed
2 years ago
4
Repex mpi submission
#215
candidechamp
closed
2 years ago
1
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