I have successfully run a NVE simulation by using core shell potential and I use the commands

compute CSequ all temp/cs cores shells

thermo_modify temp CSequ

fix thermoberendsen all temp/berendsen 1427 1427 0.4

fix nve all nve

fix_modify thermoberendsen temp CSequ

# 2 fmsec timestep

timestep 0.002

run 10000

unfix thermoberendsen

run 10000.

I want to run a NPT simulation instead of a NVE in conjugation with the compute command. How should I change the input script ? The total input script is attached. Please help me.

Regards

Omkar