Integrators and Ensembles#
Monte Carlo Barostat#
The Monte Carlo barostat proposes trial changes to the periodic box and accepts or rejects them using the Metropolis criterion.
Supported pressure modes: ISO, SEMI, and ANISO.
Berendsen Barostat#
The Berendsen barostat [4] couples the periodic box to an external pressure bath by rescaling the box and coordinates.
Supported pressure modes: ISO, SEMI, and ANISO.
Bussi Barostat#
The Bussi barostat implements the Bernetti–Bussi stochastic cell-rescaling method [5]. It rescales the periodic box, coordinates, and velocities to control pressure.
Supported pressure modes: ISO, SEMI, and ANISO.
Verlet Integrator#
RESPA Integrator#
Extended Nosé-Hoover Chain#
Supported pressure mode: ISO only.
Authors of paper [6] (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#
Supported pressure mode: ISO only.
The Langevin piston method for constant pressure [7] 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.