Dear Lammps Users
is there any way that I can update dipole with npt/sphere integration??
I just find nve/sphere with update dipole option.
thanks a lot
Dear Lammps Users
is there any way that I can update dipole with npt/sphere integration??
this needs modifications to the source code. the update dipole option in
fix nve/sphere is independent from the nose-hoover variants (npt/sphere,
nph/sphere, nvt/sphere).
the modifications is not too complicated, but requires good knowledge of
the LAMMPS internal code structure, especially of the nose-hoover
integrators.
i have just implemented such a change into the LAMMPS-ICMS branch.
http://git.lammps.org/git/?p=lammps-icms.git;a=commitdiff;h=7550656ce7c424b9dd3263cd73239ec9412f6874
to access the modified code, you can download the source according to the
instructions here.
https://sites.google.com/site/akohlmey/software/lammps-icms#TOC-Source-Code-Access
this will (like most changes in LAMMPS-ICMS) eventually make it into the
upstream LAMMPS version and also be available in the precompiled binaries.
axel.
I just find nve/sphere with update dipole option.