[lammps-users] npt with triclinc simulation box

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1

Hello

How can I use fix npt or fix press/brendsen with triclinic simulation box?

Thanks

2

You can't. But you'll be able to soon. Aidan is working
on this.

Steve

3

When I use _real_ units, I found the energy given in the log file is for the whole system with many particles.

But if I use _lj_ units, the energy seems is for each particle.

Am I wrong? Thanks,

4

2009/10/27 Peng Yi <pengyi@…212…>

When I use real units, I found the energy given in the log file is
for the whole system with many particles.

But if I use lj units, the energy seems is for each particle.

Am I wrong? Thanks,

Hi, Peng:

You are correct: units are normalized for LJ, but not for other unit systems. (See http://lammps.sandia.gov/doc/thermo_modify.html for more details.)

–AEI

5

Hello

How can I use ‘pair_style peri/pmb’ for several various materials?

Thanks

6

Contact Mike Parks (mlparks at sandia.gov) - he can tell you
if this is possible with the current peri/pmb in LAMMPS.

Steve