Pressure in NVT ensemble,

Dear All users,

I want to extract the pressure from an NVT ensemble. I have performed an NVT simulation and

used the compute command for this purpose. According to statistical text books I can do this

by using of g® values but I can not find the algorithm of calculation of pressure in

LAMMPS manual. How can I find the formula of calculation of pressure which have been used

in LAMMPS?

Dear All users,

I want to extract the pressure from an NVT ensemble. I have performed an NVT
simulation and

used the compute command for this purpose. According to statistical text
books I can do this

by using of g(r) values but I can not find the algorithm of calculation of
pressure in

LAMMPS manual. How can I find the formula of calculation of pressure which
have been used in LAMMPS?

by looking at the documentation of "compute pressure"?

If you used compute pressure, check this: http://lammps.sandia.gov/doc/compute_pressure.html

Thank you for your quick replies,

Yes, you are right. But I have a problem computed pressure for my system does not make sense. I have confined water molecules between two walls.

My pressure profile fluctuates around a negative value. If I calculate my pressure from g® values I can expect that it will make sense.

Thank you for your quick replies,

Yes, you are right. But I have a problem computed pressure for my system does not make sense. I have confined water molecules between two walls.

My pressure profile fluctuates around a negative value. If I calculate my pressure from g® values, can I expect that it will make sense?