Dear all,

I’m interested in using LAMMPS2001(fortran)to perform NPT (Nose-Hoover scheme,isotropoic volume dilation)in polystyrene with no charges present in my model.

I have 5 questions:

1)What is the total Liouville operator tha corresponds to the NPT(Nose-Hoover), as this implemented in LAMMPS 2001(Fortran)?

2)Can you tell me how the total operator is being separated and factorized in LAMMPS 2001(Fortran)?

3)What are the quantities :

f_eta, eta, eta_dot,omega,omega_dot, f_omega (in ensemble.f)?

4)Which is the conserved quantity, the “hamiltonian”, of the system, in terms of LAMMPS’s variables (NPT(Nose-Hoover))?

5)Can you suggest me a reference (i.e. a paper ) where i can find the NPT(Nose-Hoover) scheme (Liouville operator,separation and factorization) that is performed in LAMMPS2001(Fortran)?If anyone suggests me one please tell me in which quantities in that reference do the above variables correspond:

f_eta, eta, eta_dot,omega,omega_dot, f_omega.

Thanks for your attention!

Dimitris Tsalikis