Integrators and Ensembles

Monte Carlo Barostat

Berendsen Barostat

Verlet Integrator

RESPA Integrator

Extended Nosé-Hoover Chain

Authors of paper [4] (MTK) discussed several methods for NVT and NPT ensembles.

Number

Sections in MTK

Method

1a

2.1 4.3

NVT

2a

2.2 4.4

NPT (isotropic cell fluctuations)

3a

2.3 4.5

NPT (full cell fluctuations)

4a

5.2

XO-RESPA

4b

5.2

XI-RESPA

1b

5.3

RESPA 1a

2b

5.4

RESPA 2a

3b

5.4

RESPA 3a

The isothermal-isobaric integrator implemented in Fortran Tinker and here is NPT-XO (#2a-4a).

Tip

Nosé-Hoover Chain can be enabled by keywords

integrator nose-hoover

or

thermostat nose-hoover
barostat   nose-hoover

with the NPT option in the dynamic program.

Langevin Piston

The Langevin piston method for constant pressure [5] is integrated in the Leapfrog framework.

Tip

Langevin Piston can be enabled by keywords

integrator lpiston

or

thermostat lpiston
barostat   lpiston

with the NPT option in the dynamic program.