NVE

constant volume

NVT

constant temperature and fixed volume

NPT 

constant temperature and pressure

tcoup=<type name>

Temperature coupling type, for NVT ensemble, available methods are Langevin, Berendsen and Nose-Hoover, the default is Langevin; for NPT ensemble the default is Nose-Hoover

pcoup=<type name>

Only need for NPT ensemble, the default method is  Langevin Piston

tref=<real>

The reference temperature or the bath temperature

Tinit=<real>

The initial temperature, default is 300K

vscal=<real>

Velocities scaling factor for tempering

Tmass=<real>

The mass of temperature coupling particle

Ttcoup

coupling parameter for Berendsen thermostating

Ncyc=<int>

Max iteration for solving Nose-Hoover

Tolscal=<real>

Tolerance for solving Nose-Hoover

Pmass=<real>

The mass of pressure coupling particle

Pmxx=<real>

Pmyy=<real>

Pmzz=<real>

The mass of pressure coupling particle

If not present, use the same value of Pmass, please note that when using the orthormbic PBC box, setting pmxx=0 to keep cell A edge to be constant,

Pref=<real>

The reference pressure tensor in atmospheres, the default value is 1.0 atm

Pxx=<real>

Pyy=<real>

Pzz=<real>

The reference pressure tensor,

If not present, use the same value of Pref

Pgamma=<real>

Langevin piston collision frequency for every ps