Hi,steve:
I have a few quenstions
(1)Could the neighbour list settings affect the results when there is no dangerous bulid? I’m puzzled in one of my calculation because it seems the neighbour settings does have something to do with the results, how could this happen? and How can I know what settings can ensure the results be right
(2) Does the fix wall/lj126 also bulid a neighbour list for computing forces?
(3)How can I relax a couple of rigid body(I don’t want the configuration of atoms within one rigid body to be changed), the fix rigid or fix poems are not invoked during minimization, can any other methods be applied?
many thanks!
2010/5/18 xu <[email protected]...>:
Hi,steve:
I have a few quenstions
(1)Could the neighbour list settings affect the results when there is
no dangerous bulid? I'm puzzled in one of my calculation because it seems
the neighbour settings does have something to do with the results, how could
this happen? and How can I know what settings can ensure the results be
right
It shoudn't.
\(2\) Does the fix wall/lj126 also bulid a neighbour list for computingforces?
No, it just checks if each atom is near the wall.
\(3\)How can I relax a couple of rigid body\(I don't want the configurationof atoms within one rigid body to be changed), the fix rigid or fix poems
are not invoked during minimization, can any other methods be applied?
You can't. I would run dynamics, e.g. with fix nve/limit or viscous damping
to relax such a system.
Steve