GMPavanLab/Swarm-CG issues and pull requests

#48 - Swarm-CG

Pull Request - State: closed - Opened by webridging 3 months ago

#47 - Newer gromacs version than 2019 have a different tpr and are not supported?

Issue - State: closed - Opened by BartBruininks 8 months ago - 1 comment

#46 - MD run failed(unstable simulation was killed, with unstable = NOT writing in log file for 60 sec)

Issue - State: open - Opened by zdworld about 1 year ago

#45 - md run failing

Issue - State: open - Opened by abolishinde28 about 2 years ago

#44 - "CG ITP file constraints have been grouped, but constraints group 1 holds lines that have different parameters"

Issue - State: open - Opened by StefanoMuscat over 2 years ago - 1 comment

#43 - [TypeError: center() got an unexpected keyword argument 'pbc']

Issue - State: open - Opened by kurokawaikki over 2 years ago - 7 comments

#42 - Swarm-CG & Gromacs 2021

Issue - State: open - Opened by Maryam-Sadeghi over 3 years ago

#41 - Constraints optimization

Issue - State: closed - Opened by MaksimKalutskiy over 3 years ago - 3 comments

#40 - Reorganize test files

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#39 - Add input class

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#38 - Store default input file inside repository

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#37 - Add docstring to remaining bits and clean up formatting

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#36 - Add ns attr docstrings

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago - 1 comment

#35 - Enable simulation parameter editing

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago - 2 comments

#34 - Move argument formatting

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago - 1 comment

#33 - WIP: Move arguments formatting

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#32 - scg_optimize fails on WSL due to permission denied

Issue - State: open - Opened by maurobedoya almost 4 years ago - 1 comment

#31 - Move sim settings

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago - 1 comment

#30 - Add gmx link in base image and add commands to run

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#29 - First implementation end2end

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago - 1 comment

#28 - Validation

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#27 - Apply decorator

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#26 - Add decorator to handle warnings

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#25 - Add method for checking exec and tests, move eval_function

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#24 - Io cleanup check

Pull Request - State: closed - Opened by CharlyEmpereurmot almost 4 years ago

#23 - Io cleanup

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#22 - Add basic integration test scripts

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#21 - Small corrections

Pull Request - State: closed - Opened by CharlyEmpereurmot almost 4 years ago

#20 - Runner

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago - 2 comments

#19 - Group scoring functions

Pull Request - State: closed - Opened by giovannidoni almost 4 years ago

#18 - Extended Usage Request: Adding GROMACS angle function 10 - Restriced Bending Angle Potential

Issue - State: open - Opened by mikeboyle321 almost 4 years ago - 1 comment

#17 - AttributeError: 'Namespace' object has no attribute 'gmx_cmd'

Issue - State: closed - Opened by mikeboyle321 almost 4 years ago - 3 comments

#16 - Corrected limits on force constants + Better explanations in the help

Pull Request - State: closed - Opened by CharlyEmpereurmot almost 4 years ago

#15 - Fixed help description

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#14 - Fixed scg_evaluate

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#13 - Fixed -user_params for nb_particles < 3

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#12 - Add option to consider prelim. user parameters instead of just using Direct Boltzmann Inversion

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#11 - Allow using initial model parameters

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#10 - not listed on the MDAnalysis "Used by" page

Issue - State: closed - Opened by orbeckst about 4 years ago - 1 comment

#9 - Updating Develop to Master 9.10.2020

Pull Request - State: closed - Opened by fiskissimo about 4 years ago

#8 - Usage of virtual sites and better compatibility with MARTINI 3

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#7 - Added handling of virtual sites + Fixed an issue in BI

Pull Request - State: closed - Opened by CharlyEmpereurmot about 4 years ago

#6 - Add exceptions

Pull Request - State: closed - Opened by giovannidoni about 4 years ago

#5 - Cleanup03

Pull Request - State: closed - Opened by giovannidoni about 4 years ago

#4 - Cleanup02

Pull Request - State: closed - Opened by giovannidoni about 4 years ago

#3 - Add gititnore and codeowners

Pull Request - State: closed - Opened by giovannidoni about 4 years ago

#2 - Cleanup 01

Pull Request - State: closed - Opened by giovannidoni about 4 years ago

#1 - VirtualSites are silently dropped from itp

Issue - State: open - Opened by fgrunewald about 4 years ago - 4 comments

GitHub / GMPavanLab/Swarm-CG issues and pull requests