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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
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Added tests for bash functions
#214
pultar
closed
2 years ago
1
Thermalization still needs reinitilialize_first / reinitilialize_every_run
#213
pultar
closed
2 years ago
2
pre-commit hooks
#212
pultar
closed
2 years ago
0
Imd files not updated correctly
#211
pultar
closed
2 years ago
1
update_reinitialization for simulations
#210
RiesBen
closed
2 years ago
3
Addresses issue #208
#209
pultar
closed
2 years ago
2
static variables in gromos_system
#208
pultar
closed
2 years ago
7
Reinit-Fix
#207
RiesBen
closed
2 years ago
3
Solvation Free Energy
#206
katzberger
closed
2 years ago
8
WIP: Trajectory update trc
#205
RiesBen
closed
2 years ago
1
Trajectory update tre
#204
RiesBen
closed
2 years ago
5
Gromos-RDKIt generation CI error
#203
MTLehner
closed
2 years ago
2
WIP: TrajectoryUpdate
#202
RiesBen
closed
2 years ago
1
WIP: TrajectoryUpdate
#201
RiesBen
closed
2 years ago
1
fix RDKit conf generation with Gromos FF
#200
MTLehner
closed
2 years ago
2
WIP: integrating ambertools pipeline
#199
SalomeRonja
closed
2 years ago
7
Unified header for license and author information
#196
pultar
opened
2 years ago
0
Add documentation+ two additional options+ minor fixes to ti_modules.py
#192
candidechamp
closed
2 years ago
3
Getting rid of os.getcwd() Warnings
#184
RiesBen
opened
2 years ago
3
GromosSystem: hasData and _future_promise
#183
RiesBen
closed
2 years ago
2
MULTIBATH constructor difficult to use
#182
pultar
opened
2 years ago
2
Easily retrieve last atom of the system
#181
pultar
closed
2 years ago
3
OMP simulations crash if more than 1 core is requested
#180
pultar
closed
2 years ago
2
OMP_NUM_THREADS not always set correctly
#179
pultar
closed
2 years ago
3
WIP: GromosTutorialUpdate
#178
RiesBen
closed
2 years ago
1
Addresses issues #167 and #171
#177
pultar
closed
2 years ago
3
PyGromosToolsDay
#176
MTLehner
closed
2 years ago
17
str2bool for dynamic_parser
#175
MTLehner
closed
2 years ago
4
Rework submission system scratch
#174
candidechamp
closed
2 years ago
1
Release3
#173
MTLehner
closed
2 years ago
21
Submission system not working with my input
#172
candidechamp
closed
2 years ago
1
QMMM specification file not associated with Gromos_System object
#171
pultar
closed
2 years ago
3
check_promises does not properly add trajectories
#168
MTLehner
opened
2 years ago
1
Adapt-Imd
#167
MTLehner
closed
2 years ago
2
CleanUp Example Notebooks
#166
MTLehner
closed
2 years ago
3
Update README.md
#165
RiesBen
closed
2 years ago
1
documentation top
#164
MTLehner
closed
2 years ago
2
Package path to system path and console printout
#163
pultar
closed
2 years ago
1
tedious managing of arguments in submission System (release 3)
#156
MTLehner
closed
2 years ago
2
Qmmm functionality and more gromos++ wrapper functions
#154
pultar
closed
2 years ago
8
Support for QM/MM specification files
#153
pultar
closed
2 years ago
1
New emin / md functions do not correctly change gromos_system object (Release 3)
#152
pultar
closed
2 years ago
3
fixed assymetric c6 assignment
#151
MTLehner
closed
2 years ago
1
bjobs -w timeout
#150
katzberger
closed
2 years ago
1
CI release 3
#149
MTLehner
closed
2 years ago
1
Add relese3 to CI
#148
MTLehner
closed
2 years ago
1
Solvation
#147
katzberger
closed
2 years ago
12
FORCE Block Bug
#146
katzberger
closed
2 years ago
2
Rework sub sys2
#145
MTLehner
closed
2 years ago
13
small tre bug fixes
#144
MTLehner
closed
2 years ago
7
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