Dear LAMMPS Users,
Hello. I had a question regarding the minimize command.
I have a simulation box that contains P3HT:PCBM and i want to run a minimization. my questions :
minimize etol ftol maxiter maxeval
- etol = stopping tolerance for energy (unitless)
- ftol = stopping tolerance for force (force units)
- maxiter = max iterations of minimizer
- maxeval = max number of force/energy evaluations
how can i determin this parameter of this command ?.
Can you explain to me
Thanks in advance,
Dear LAMMPS Users,
Hello. I had a question regarding the minimize command.
I have a simulation box that contains P3HT:PCBM and i want to run a
minimization. my questions :
- the extension of the file (input) must be file.min ? or we can do just
file.lt ?
does it say anywhere in the documentation, what the extension should be?
- the syntax of this minimize command is :
minimize etol ftol maxiter maxeval
etol = stopping tolerance for energy (unitless)
ftol = stopping tolerance for force (force units)
maxiter = max iterations of minimizer
maxeval = max number of force/energy evaluations
how can i determin this parameter of this command ?
Can you explain to me
the explanation that i would be giving here, would be the same as what
you read in the manual.
that *is* the explanation. however, the manual requires, that you have
basic understanding of molecular modeling. *that* in turn is something
that you have to obtain separately and should have done so *before*
even starting with using LAMMPS. explaining this is beyond the scope
of this mailing list. please ask your adviser for help.
axel.