How to use "FIX NPT" Thermostat/barostat with "compute ID group-ID temp/cs cores shells" command in LAMMPS?

Thank you Vladimir for your answer. But what I actually want, is to write this

fix mynpt all npt temp 1427 1427 1.0 iso 0.0 0.0 1000.0

in conjugate with the compute command.

compute CSequ all temp/cs cores shells.

While using core/shell parameter each atom is divided into two parts, a core and a shell. Both core and shell have different mass and charge.

for example in my system LaMnO3

for La

mass(core)+mass(shell)=mass of La

charge(core)+charge(shell)=charge of La

For all atoms this is applied.

So during the simulation run the temperature of the system should be calculated using the center of mass of the core and shell. For that we have write the command

compute CSequ all temp/cs cores shells

thermo_modify temp CSequ

Then we have to define a thermostat in conjugation with the above compute command as in my input script.

fix thermoberendsen all temp/berendsen 1427 1427 0.4

fix nve all nve

fix_modify thermoberendsen temp CSequ

Here the compute id CSequ has been used in the fix_modify, So when ever the thermostat will calculate temperature it will calculate the temperature according to the compute command i.e. using the center of mass of the core and shell.

Now my question is that how I should write the command,

fix mynpt all npt temp 1427 1427 1.0 iso 0.0 0.0 1000.0

in conjugation with the compute command

compute CSequ all temp/cs cores shells

thermo_modify temp CSequ

Thanks

Omkar

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