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[lammps-users] minimize
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[lammps-users] minimize


From: soukaina louerdi <s.louerdi@...7493...>
Date: Sun, 22 Apr 2018 07:56:35 +0000

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 ?

- 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

Thanks in advance,