Hello,
I would like to perform a simulation of a crystal in a triclinic box in lammps. I know how to make lammps commence using the read data command. I have made that data file in the past using a grofile of the system, and then vmd to make the data file. My molecules in my grofile are in cartesian coordinates. The equation given in the lammps manual in section 6.2 outlines how to convert from cartesian to the appropriate triclinic box coordinates (http://lammps.sandia.gov/doc/Section_howto.html#howto_12_
However, that equation contains a 1/V, i.e. the volume of the box. I am wondering if that volume is referring to the volume of the triclinic box or the volume of the original orthogonal box in my grofile. Could someone please tell me?
Conor
the volume of the triclinic box.
Steve
Hello,
I would like to perform a simulation of a crystal in a triclinic box in
lammps. I know how to make lammps commence using the read data command. I
have made that data file in the past using a grofile of the system, and then
vmd to make the data file. My molecules in my grofile are in cartesian
coordinates. The equation given in the lammps manual in section 6.2 outlines
how to convert from cartesian to the appropriate triclinic box coordinates
(LAMMPS Molecular Dynamics Simulator
this is nonsense, there is no such thing as triclinic coordinates.
atom positions in LAMMPS are always entered in cartesian coordinates.
However, that equation contains a 1/V, i.e. the volume of the box. I am
wondering if that volume is referring to the volume of the triclinic box or
the volume of the original orthogonal box in my grofile. Could someone
please tell me?
that section is describing how to rotate a triclinic box that does not
conform to the geometry restriction of LAMMPS to a box that does. thus
the volume is identical and both boxes would be triclinic.
axel.