Dear members,
I am trying to set up argon flow around cnt.
The argon atoms were created randomly using “create_atoms” in lammps
( argon atoms do not overlap cnt and they are sufficiently far outside a circle concentric to cnt )
I need to perform energy minimization to remove argon overlap but keep cnt fixed.
As suggested my a member, I used “fix setforce” on cnt and performed minimization.
However, minimization terminates in one iteration and the forces are very large.
Adjusting the minimization parameters have no effect.
Could anyone advise why this is so ?
(Output from minimization iterations are below)
regards
shankar
Dear members,
I am trying to set up argon flow around cnt.
The argon atoms were created randomly using "create_atoms" in lammps
( argon atoms do not overlap cnt and they are sufficiently far outside a
circle concentric to cnt )
I need to perform energy minimization to remove argon overlap but keep cnt
fixed.
As suggested my a member, I used "fix setforce" on cnt and performed
minimization.
However, minimization terminates in one iteration and the forces are very
large.
Adjusting the minimization parameters have no effect.
Could anyone advise why this is so ?
because some atoms are overlapping too closely. start using a soft
potential for resolving the overlap as shown in the micelle example
and then later switch to your desired potential.
axel.