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marrink-lab
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gromit
Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs
GNU General Public License v2.0
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martinate.sh can't handle martini3 itp files
#30
OLaprevote
opened
3 years ago
0
martinate.sh doesn't include insane.py
#29
OLaprevote
opened
3 years ago
1
martinate.sh requires python 2 while martinize2 requires python 3
#28
OLaprevote
opened
3 years ago
0
GoMartini topology produced using Martinize2 doesn't run on GROMACS
#27
OLaprevote
opened
3 years ago
0
Is this repository still active?
#26
OLaprevote
closed
3 years ago
1
Convert from python 2 to 3 and add insane
#25
OLaprevote
closed
1 year ago
0
Options "-mdp" and "-dir" do not work together in martinate
#24
jmelcr
closed
4 years ago
1
Add a elnedyn22.py to generate the force field
#23
jbarnoud
closed
6 years ago
0
Energy groups makes gmx 2018 fall back to CPU
#22
jbarnoud
opened
6 years ago
1
Martinate is confused about the versions of elnedyn
#21
jbarnoud
closed
6 years ago
0
Martinate does not use the -salt option
#20
jbarnoud
closed
3 years ago
2
uninitialized variable
#19
felipeZ
opened
6 years ago
1
empty variable when defining GMXRC
#18
felipeZ
closed
6 years ago
0
fixed bug change box to rhombic dodecahedron #16
#17
felipeZ
closed
6 years ago
0
Error Replacing box with a rhombic dodecahedron
#16
felipeZ
closed
6 years ago
0
Fix martinate version detection for gmx 2016
#15
jbarnoud
closed
7 years ago
0
Fixes #13
#14
jbarnoud
closed
7 years ago
0
[martinate] Error in semiisotropic pressure coupling during equilibration
#13
jbarnoud
closed
7 years ago
1
Martinate -cg could accept an ITP
#12
jbarnoud
opened
7 years ago
0
Add support for Gromacs 2016
#11
LourensVeen
closed
8 years ago
0
Gromit does not document the required files for each step
#10
jbarnoud
opened
8 years ago
0
Unexpected FF when -sol is not defined
#9
jbarnoud
closed
8 years ago
2
martinate MDP assumes a membrane even is there is none
#8
jbarnoud
closed
8 years ago
1
INDEX function in martinate is not defined
#7
jbarnoud
closed
8 years ago
0
Fix raw calls to editconf in gromit
#6
jbarnoud
closed
8 years ago
0
check for rotational constraints not working in GMX 5.1
#5
Tsjerk
opened
8 years ago
0
Missing dependencies should trigger readable error message
#4
jbarnoud
closed
8 years ago
0
Fix dependency option that eat the next option
#3
jbarnoud
closed
8 years ago
0
Martinate search martinize and insane in its directory
#2
jbarnoud
closed
8 years ago
2
Martinate has trouble finding DSSP
#1
jbarnoud
closed
8 years ago
3