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tomnewport
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alchex
Phospholipid Biosynthetic Proteins Project
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Atomistic dev
#32
tomnewport
closed
7 years ago
0
Alchex fails when loading .top file
#31
tomnewport
opened
7 years ago
2
pre-biophys
#30
tomnewport
closed
8 years ago
0
Packmol
#29
tomnewport
closed
8 years ago
0
Figure out what to do with three clashing molecules
#28
tomnewport
opened
8 years ago
0
Add methods to alchembed module to run on single file
#27
tomnewport
opened
8 years ago
0
Include moltype and exchanged fields in structure/topology interface
#26
tomnewport
closed
8 years ago
0
Merge topcat back in
#25
tomnewport
closed
8 years ago
0
Fix dodgy atom order
#24
tomnewport
closed
8 years ago
0
Alchex output .gro files in the wrong order
#23
tomnewport
closed
8 years ago
0
declash may split polymers in two
#22
tomnewport
closed
8 years ago
0
gmx grompp renumbers residues
#21
tomnewport
closed
8 years ago
0
Method to use alchembed on two separate .gro files
#20
tomnewport
closed
8 years ago
0
Add better default configs
#19
tomnewport
opened
8 years ago
0
Use topcat to make single moltype
#18
tomnewport
closed
8 years ago
0
Newdev
#17
tomnewport
closed
8 years ago
0
Merge new development code in
#16
tomnewport
closed
8 years ago
0
Build combined topology files
#15
tomnewport
closed
8 years ago
0
Build alchembed wrapper
#14
tomnewport
opened
8 years ago
1
Merge new development code in
#13
tomnewport
closed
8 years ago
1
Add method to build exchangeable entities
#12
tomnewport
closed
8 years ago
0
Allow fragment align with two alignment atoms
#11
tomnewport
opened
8 years ago
0
Use MDSynthesis to hold MD data
#10
tomnewport
opened
8 years ago
0
Use GromacsWrapper to interface with GROMACS
#9
tomnewport
opened
8 years ago
0
Gromacs wrapper
#8
tomnewport
closed
8 years ago
0
Simulation container object
#7
tomnewport
closed
8 years ago
0
Support for .top files
#6
tomnewport
closed
8 years ago
0
Support for .mdp files
#5
tomnewport
closed
8 years ago
0
Support for .itp files
#4
tomnewport
closed
8 years ago
0
Support for .gro files
#3
tomnewport
closed
8 years ago
0
Atom positions are sometimes incorrect
#2
tomnewport
closed
8 years ago
2
Make atom container with geometry routines
#1
tomnewport
closed
8 years ago
0