Integrator #

G-JFLangevin #

It performs a NVT simulation according to Langevin equation.

It is developed by the following paper.

• Niels Grønbech-Jensen & Oded Farago, (2013) Mol.Phys. 111:8, 983-991

BAOABLangevin #

It performs a NVT simulation according to Langevin equation.

It is developed by the following paper.

• Benedict Leimkuhler and Charles Matthews. Appl. Math. Res. Exp. (2013) 2013:1, pp. 34-56
• Benedict Leimkuhler and Charles Matthews. J. Chem. Phys. (2013) 138:17, 174102

g-BAOABLangevin #

It performs a NVT simulation according to Langevin equation. It is capable of handling constraints.

It is developed by the following paper.

• Leimkuhler B, Matthews C. Proc. R. Soc. A. (2016) 472:20160138

GFWNPTLangevin #

It performs NPT Langevin simulation.

It is introduced in the following paper.

• Xingyu Gao, Jun Fang, and Han Wang. J. Chem. Phys. (2016) 144, 124113

UnderdampedLangevin #

It performs a NVT simulation according to Langevin equation.

It is introduced in the following papers.

• J. D. Honeycutt and D. Thirumalai, (1992) Biopolymers
• Z. Guo and D. Thirumalai, (1995) Biopolymers.

It is the same method that is employed in CafeMol.

VelocityVerlet #

It performs constant energy simulation according to Newtonian equation.