LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] compute rigid pressure
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] compute rigid pressure


From: 周永祥 <yxzhou1991@...34...>
Date: Wed, 10 Dec 2014 21:09:44 +0800 (GMT+08:00)

Hi all:

When I read your codes about computing rigid pressure, I found some problem . FIrst, You compute the constrained force , then compute virial term by equation : pxx = 0.5 * f.x * r.x,  f.x means the constrained force in x direction, r.x means the unwrapped coordinate. But I think r.x should be the distance from partices to masscenter of the rigid. Then the computed pressure are almost zero because postive and negative are almost equal.