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.