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maccallumlab
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meld
Modeling with limited data
http://meldmd.org
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Repo does not match 0.6.1
#163
stianale
opened
1 month ago
1
MELD DNA system indexing error
#162
tkdoesntgetcomputers
opened
2 months ago
0
MELD-DNA
#161
stianale
opened
10 months ago
12
`RunOptions` `dataclass` uses mutable default value
#160
jakirkham
opened
11 months ago
3
tkinter might not be shipped with python
#159
ccccclw
opened
1 year ago
3
can't find CUB library
#158
ccccclw
opened
1 year ago
10
Handle mutable OpenMM unit
#157
ccccclw
closed
1 year ago
0
Fail to build plugin
#156
ajithperera
opened
1 year ago
0
Error report from setup.py
#155
ajithperera
closed
1 year ago
4
error: identifier "MAXFLOAT" is undefined when running MELD 0.6.1 on GPUs w/ restraints
#154
atbogetti
closed
1 year ago
1
'RunOptions' object has no attribute 'solvation' when using extract_traj_dcd
#153
atbogetti
opened
1 year ago
1
GaMELD
#152
doesm
opened
1 year ago
3
Installation of MELD on ubuntu 22.04 (Cuda 12.0)
#151
damax34
opened
1 year ago
0
Select model feature in process_density_map script
#150
kvr2007
closed
1 week ago
11
error while running launch_remd
#149
yoavatsmonraz
opened
1 year ago
5
Suggestion : Add nucleotide forcefields to parser - OL3 for RNA and DNA.OL15 for DNA
#148
yoavatsmonraz
opened
1 year ago
4
trying to use cryofold 2 - "RuntimeError: Unknown scaler type "linear_blur"
#147
yoavatsmonraz
opened
1 year ago
1
Add tutorial to run simulation with cryo-EM data
#146
ccccclw
closed
1 year ago
0
building system from amber files
#145
doesm
opened
1 year ago
6
Merge density map restraints feature
#144
ccccclw
closed
1 year ago
6
update with master
#143
jlmaccal
closed
1 year ago
0
Fix missing MAXFLOAT --> FLT_MAX
#142
meyersbs
closed
1 year ago
0
Add density map restraints support
#139
ccccclw
closed
1 year ago
2
Implemented support for martini builder; fixed velocity initialization bug; convience changes to build_elastic_network_restraints.py
#138
splenz
closed
2 years ago
0
Implemented RDCs on CUDA and improved parameter sampling
#137
jlmaccal
closed
2 years ago
0
Improve mapper sampling
#136
jlmaccal
closed
2 years ago
0
Improve peak map sampling
#135
jlmaccal
closed
2 years ago
0
Implement Martini builder
#134
jlmaccal
closed
2 years ago
0
Issue Running MELD
#133
nd346
opened
2 years ago
49
Add support to generate velocities
#132
splenz
opened
2 years ago
0
Compile issues, on all OSs.
#131
colles2
closed
2 years ago
9
Make rdcs work (slowly) with peak mapping
#130
jlmaccal
closed
2 years ago
0
Changed CustomAngleForce function to sin^2(theta) from sqrt(sin(theta)) for stability reasons
#129
splenz
closed
2 years ago
0
Added convenience functions to add elastic network restraints by chain
#128
splenz
closed
2 years ago
0
Changed creation of virtual spin labels
#127
jlmaccal
closed
2 years ago
0
Added freeze_atoms and remove_potential
#126
jlmaccal
closed
2 years ago
0
Decoupled number of replicas from number of processes
#125
jlmaccal
closed
2 years ago
0
Implemented peak mapping handling into RDC restraint/transformer
#124
splenz
closed
2 years ago
3
Fixed force --> newforce bug and changed initial positioning of spin label particle
#123
splenz
closed
2 years ago
0
Updated functions to include group_energy paramter when creating SystemStates
#122
splenz
closed
2 years ago
1
Global_rdc
#121
jlmaccal
closed
2 years ago
0
Update tutorials
#120
jlmaccal
opened
2 years ago
0
De parmed ify
#119
jlmaccal
closed
2 years ago
0
Change patchers
#118
jlmaccal
closed
2 years ago
0
Revise indexing
#117
jlmaccal
closed
2 years ago
3
setup single GPU
#116
aspitaleri
opened
2 years ago
5
Changes to comm.py for Issue #114
#115
ca-taylor
opened
2 years ago
0
SLURM 21.08.4 breaks MELD
#114
ca-taylor
opened
2 years ago
10
Meld 0.5.0: ModuleNotFoundError: No module named 'meld.system.meld_system'
#113
ca-taylor
closed
2 years ago
6
Error: identifier "MAXFLOAT" is undefined
#112
ca-taylor
closed
1 year ago
7
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