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"?

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?