Welcome to the Celeste/Omegagene Documentation!¶
| Author: | Kota Kasahara |
|---|
Documentation Structure¶
The documention consists of the following three components:
First-time users are advised to consult the Omegagene Users’ Documentation first to learn how to get started with omegagene.
About omegagene¶
“omegagene” is the name of the molecular dynamics (MD) simulation software. omegagene has several unique features, such as, the zero-multipole summation method and the virtual-system coupled multi-canonical MD method.
The current version of omegagene can perform:
- MD simulations on NVE ensemble
- MD simulations on NVT ensemble (The velocity rescaling, or Hoover-Evans thermostat)
- MD simulations on Multi-canonical ensemble, with the Virtual-system coupled McMD method.
- Applying constraints with SHAKE algorithm
- Calculations of electrostatic potentials based on the zero-dipole summation method.
- Calculations of pairwise potentials on GPGPU (powered by CUDA 7.0, Computer Capability 3.5 is required).
About CELESTE¶
CELESTE is the code name for the collection of libraries that build omegagene
Developers¶
- KASAHARA Kota, Ritsumeikan Univ., Japan
- MA Benson, Univ. Illinois, US
- GOTO Kota, TITECH, Japan
- BHASKAR Dasgupta, Osaka Univ., Japan
- HIGO Junichi, Osaka Univ., Japan
- FUKUDA Ikuo, Osaka Univ., Japan
- MASHIMO Tadaaki, AIST, Japan
- AKIYAMA Yutaka, TITECH, Japan
- NAKAMURA Haruki, Osaka Univ., Japan