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arbd
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b50a4efc
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b50a4efc
authored
10 months ago
by
cmaffeo2
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# Atomic Resolution Brownian Dynamics (ARBD) -
Nov
2
2
# Atomic Resolution Brownian Dynamics (ARBD) -
May
2
4
Brownian dynamics (BD) simulation is method for studying biomolecules,
ions, and nanomaterials that balances detail with computational
...
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@@ -21,15 +21,18 @@ offered without warranty.
### Dependencies
Only tested on Linux with:
Linux workstation with CUDA-compatible GPU (minimum 3.5 compute capability)
-
CMake >= 3.9
-
gcc >= 4.9
-
cuda >= 9.0
-
cuda >= 9.0
(> 11.5 recommended)
### Build process
From the root arbd directory (where this README is found), run:
```
## Determine the compute capability of your CUDA-enabled graphics card
export CMAKE_CUDA_ARCHITECTURES="35;50;75;80" ;# especially important for CMake < 3.24.0
## export CUDA_INCLUDE_DIRS="$CUDA_HOME/include" ;# optionally be explicit about cuda include paths; usually not needed
cmake -S src -B build &&
(
cd build
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@@ -47,11 +50,6 @@ Note that ARBD has been developed using CUDA-9.0 and targets NVIDIA
GPUs featuring 6.0 compute capability. The code should work with
devices with compute capability >=2.0, but there are no guarantees.
Older versions of CUDA are not compatible with SM 6.0, so you may need
to change the SMS variable in the makefile, or specify it as an
argument to make.
## Usage
Please explore the examples in the 'tests' directory.
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@@ -70,35 +68,24 @@ counting from 0.
If you publish results obtained using ARBD, please cite the
following manuscripts:
"DNA base-calling from a nanopore using a Viterbi algorithm"
Winston Timp, Jeffrey Comer, and Aleksei Aksimentiev
Biophys J 102(10) L37-9 (2012)
"Predicting the DNA sequence dependence of nanopore ion current using atomic-resolution Brownian dynamics"
Jeffrey Comer and Aleksei Aksimentiev.
J Phys Chem C Nanomater Interfaces 116:3376-3393 (2012).
"Atoms-to-microns model for small solute transport through sticky nanochannels"
Rogan Carr, Jeffrey Comer, Mark D. Ginsberg, and Aleksei Aksimentiev
Lab Chip 11(22) 3766-73 (2011)
## Authors
ARBD is developed by the Aksimentiev group
(http://bionano.physics.illinois.edu) as a part of the NIH Center for
Macromolecular Modeling and Bioinformatics (http://www.ks.uiuc.edu/).
(http://bionano.physics.illinois.edu).
Please direct questions or problems to Chris.
Christopher Maffeo
<cmaffeo2@illinois.edu>
Han-yi Chao
Jeffrey Comer
Max Belkin
Emmanual Guzman
Justin Dufresne
Terrance Howard
-
Christopher Maffeo
<cmaffeo2@illinois.edu>
-
Han-yi Chao
-
Jeffrey Comer
-
Max Belkin
-
Emmanual Guzman
-
Justin Dufresne
-
Terrance Howard
## Outstanding issues
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