Ecosyste.ms: Issues

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GitHub / marrink-lab/gromit issues and pull requests

#30 - martinate.sh can't handle martini3 itp files

Issue - State: open - Opened by OLaprevote over 3 years ago

#30 - martinate.sh can't handle martini3 itp files

Issue - State: open - Opened by OLaprevote over 3 years ago

#29 - martinate.sh doesn't include insane.py

Issue - State: open - Opened by OLaprevote over 3 years ago - 1 comment

#29 - martinate.sh doesn't include insane.py

Issue - State: open - Opened by OLaprevote over 3 years ago - 1 comment

#26 - Is this repository still active?

Issue - State: closed - Opened by OLaprevote over 3 years ago - 1 comment

#26 - Is this repository still active?

Issue - State: closed - Opened by OLaprevote over 3 years ago - 1 comment

#25 - Convert from python 2 to 3 and add insane

Pull Request - State: closed - Opened by OLaprevote over 3 years ago

#25 - Convert from python 2 to 3 and add insane

Pull Request - State: closed - Opened by OLaprevote over 3 years ago

#24 - Options "-mdp" and "-dir" do not work together in martinate

Issue - State: closed - Opened by jmelcr over 4 years ago - 1 comment

#24 - Options "-mdp" and "-dir" do not work together in martinate

Issue - State: closed - Opened by jmelcr over 4 years ago - 1 comment

#23 - Add a elnedyn22.py to generate the force field

Pull Request - State: closed - Opened by jbarnoud over 6 years ago

#23 - Add a elnedyn22.py to generate the force field

Pull Request - State: closed - Opened by jbarnoud over 6 years ago

#22 - Energy groups makes gmx 2018 fall back to CPU

Issue - State: open - Opened by jbarnoud over 6 years ago - 1 comment

#22 - Energy groups makes gmx 2018 fall back to CPU

Issue - State: open - Opened by jbarnoud over 6 years ago - 1 comment

#21 - Martinate is confused about the versions of elnedyn

Issue - State: closed - Opened by jbarnoud over 6 years ago

#21 - Martinate is confused about the versions of elnedyn

Issue - State: closed - Opened by jbarnoud over 6 years ago

#20 - Martinate does not use the -salt option

Issue - State: closed - Opened by jbarnoud over 6 years ago - 2 comments

#20 - Martinate does not use the -salt option

Issue - State: closed - Opened by jbarnoud over 6 years ago - 2 comments

#19 - uninitialized variable

Pull Request - State: open - Opened by felipeZ almost 7 years ago - 1 comment

#19 - uninitialized variable

Pull Request - State: open - Opened by felipeZ almost 7 years ago - 1 comment

#18 - empty variable when defining GMXRC

Issue - State: closed - Opened by felipeZ almost 7 years ago

#18 - empty variable when defining GMXRC

Issue - State: closed - Opened by felipeZ almost 7 years ago

#17 - fixed bug change box to rhombic dodecahedron #16

Pull Request - State: closed - Opened by felipeZ almost 7 years ago

#17 - fixed bug change box to rhombic dodecahedron #16

Pull Request - State: closed - Opened by felipeZ almost 7 years ago

#16 - Error Replacing box with a rhombic dodecahedron

Issue - State: closed - Opened by felipeZ almost 7 years ago

#16 - Error Replacing box with a rhombic dodecahedron

Issue - State: closed - Opened by felipeZ almost 7 years ago

#15 - Fix martinate version detection for gmx 2016

Pull Request - State: closed - Opened by jbarnoud over 7 years ago

#15 - Fix martinate version detection for gmx 2016

Pull Request - State: closed - Opened by jbarnoud over 7 years ago

#14 - Fixes #13

Pull Request - State: closed - Opened by jbarnoud over 7 years ago

#14 - Fixes #13

Pull Request - State: closed - Opened by jbarnoud over 7 years ago

#13 - [martinate] Error in semiisotropic pressure coupling during equilibration

Issue - State: closed - Opened by jbarnoud almost 8 years ago - 1 comment

#13 - [martinate] Error in semiisotropic pressure coupling during equilibration

Issue - State: closed - Opened by jbarnoud almost 8 years ago - 1 comment

#12 - Martinate -cg could accept an ITP

Issue - State: open - Opened by jbarnoud almost 8 years ago

#12 - Martinate -cg could accept an ITP

Issue - State: open - Opened by jbarnoud almost 8 years ago

#11 - Add support for Gromacs 2016

Pull Request - State: closed - Opened by LourensVeen about 8 years ago

#11 - Add support for Gromacs 2016

Pull Request - State: closed - Opened by LourensVeen about 8 years ago

#10 - Gromit does not document the required files for each step

Issue - State: open - Opened by jbarnoud over 8 years ago

#10 - Gromit does not document the required files for each step

Issue - State: open - Opened by jbarnoud over 8 years ago

#9 - Unexpected FF when -sol is not defined

Issue - State: closed - Opened by jbarnoud over 8 years ago - 2 comments

#8 - martinate MDP assumes a membrane even is there is none

Issue - State: closed - Opened by jbarnoud over 8 years ago - 1 comment

#7 - INDEX function in martinate is not defined

Issue - State: closed - Opened by jbarnoud over 8 years ago

#6 - Fix raw calls to editconf in gromit

Pull Request - State: closed - Opened by jbarnoud over 8 years ago

#5 - check for rotational constraints not working in GMX 5.1

Issue - State: open - Opened by Tsjerk over 8 years ago

#4 - Missing dependencies should trigger readable error message

Issue - State: closed - Opened by jbarnoud over 8 years ago

#3 - Fix dependency option that eat the next option

Pull Request - State: closed - Opened by jbarnoud over 8 years ago

#2 - Martinate search martinize and insane in its directory

Issue - State: closed - Opened by jbarnoud over 8 years ago - 2 comments

#1 - Martinate has trouble finding DSSP

Issue - State: closed - Opened by jbarnoud over 8 years ago - 3 comments