JuliaMolSim Molly.jl issues

JuliaMolSim / Molly.jl

Molecular simulation in Julia

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issues

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CompatHelper: bump compat for BioStructures to 4, (keep existing compat)

#180 github-actions[bot] closed 1 week ago
0
CompatHelper: bump compat for GLMakie in [weakdeps] to 0.10, (keep existing compat)

#179 github-actions[bot] closed 1 month ago
0
Particle Mesh Ewald

#178 ejmeitz opened 1 month ago
1
Bump julia-actions/cache from 1 to 2

#177 dependabot[bot] closed 1 month ago
0
update CellListMap compat entry

#176 lmiq closed 1 month ago
2
Allowing SHAKE/RATTLE constraints on GPU simulation

#175 Omar-Elrefaei opened 2 months ago
2
Bump julia-actions/setup-julia from 1 to 2

#174 dependabot[bot] closed 2 months ago
1
Bump actions/cache from 1 to 4

#173 dependabot[bot] closed 2 months ago
1
Bump actions/checkout from 2 to 4

#172 dependabot[bot] closed 2 months ago
1
CompatHelper: bump compat for Enzyme to 0.12, (keep existing compat)

#171 github-actions[bot] closed 2 months ago
0
Show logo normally on GH page

#170 Ruibin-Liu closed 3 months ago
4
UndefVarError: `σ6` not defined ERROR when simulating the NPT ensemble

#169 GDufenshuoo closed 3 months ago
1
Fix creation of Molly.System from AtomsBase structures

#168 tjjarvinen closed 4 months ago
2
Boundary Conditions

#167 StanleyN1 opened 4 months ago
1
Warn if eltype positions/velocities are not isbits

#166 ejmeitz closed 4 months ago
3
add Molly logo

#165 LegionAtol closed 4 months ago
8
EAM implementation and dimension error

#164 kangpyo closed 5 months ago
5
MSHAKE Implementation

#163 ejmeitz closed 3 months ago
0
sys.coords does not work as Vector{Vector}

#162 ejmeitz closed 4 months ago
2
return type for force for pairwise potential in CUDA

#161 nwalet closed 7 months ago
1
relax enzyme version requirement

#160 axsk closed 7 months ago
3
GPU error with the example

#159 nwalet closed 7 months ago
4
AtomsCalculators.jl compatibility

#158 jgreener64 closed 7 months ago
8
Units in Nose Hoover temperature

#157 nwalet closed 7 months ago
1
Molly.jl: AD with Enyzme returns 0 gradient

#156 pushingPulling closed 7 months ago
1
Fix SimpleCrystals Bugs

#155 ejmeitz closed 8 months ago
2
open an sdf file

#154 maartensandbox opened 8 months ago
10
CompatHelper: bump compat for SimpleCrystals to 0.1, (keep existing compat)

#153 github-actions[bot] closed 8 months ago
1
Should we have functions to add and remove atoms to/from a `System`?

#152 jgreener64 opened 9 months ago
3
Should we pass more properties (e.g. velocities, step number) to `force`/`potential_energy`?

#151 jgreener64 opened 9 months ago
4
[WIP] OverdampedLangevin simulator and PotentialFunction interaction

#150 axsk closed 8 months ago
3
CompatHelper: bump compat for CUDA to 5, (keep existing compat)

#149 github-actions[bot] closed 6 months ago
1
[feature request] velocity-dependent forces

#148 algorithmx opened 9 months ago
2
KernelAbstractions support

#147 leios opened 9 months ago
11
How to cite?

#146 HLinde closed 10 months ago
6
Fix fieldnames bug in AtomsBase interface

#145 ejmeitz closed 11 months ago
6
[WIP] Add support for .top force field to MolecularForceField constructor

#144 bondrewd closed 8 months ago
10
CompatHelper: bump compat for Enzyme to 0.11, (keep existing compat)

#143 github-actions[bot] closed 7 months ago
1
fix MC membrane barostat scaling factor adjustment

#142 bondrewd closed 12 months ago
1
Example for new MC membrane barostat

#141 bondrewd opened 12 months ago
12
Add Unit Checks and Restrictions

#140 ejmeitz closed 10 months ago
13
implement MC membrane barostat

#139 bondrewd closed 12 months ago
5
fix bug in MC anisotropic barostat

#138 bondrewd closed 12 months ago
2
apply_coupling! method is not found for custom coupling function

#137 HLinde closed 12 months ago
2
Add anisotropic MC barostat

#136 bondrewd closed 12 months ago
6
Inconsistent Units Crash Simulation

#135 ejmeitz closed 10 months ago
5
GPU error with custom pairwise interactions

#134 bondrewd opened 1 year ago
5
Non-atomic pairwise force summation kernels.

#133 JaydevSR closed 9 months ago
39
RATTLE Implementation

#132 ejmeitz closed 3 months ago
28
AtomsBase testing

#131 ejmeitz closed 11 months ago
4