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Re: [lammps-users] minimize
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Re: [lammps-users] minimize


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 22 Apr 2018 05:28:39 -0400

On Sun, Apr 22, 2018 at 3:56 AM, soukaina louerdi <s.louerdi@...7493...> wrote:
> 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.

>
> Thanks in advance,
>
>
>
>
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.