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Re: [lammps-users] (no subject)


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 12 Aug 2017 06:56:58 -0400



On Sat, Aug 12, 2017 at 2:31 AM, laltu dass <tanni222byc@...24...> wrote:
Respected sir,



i want to calculate Orientational ordering by calculating Legendre polynomial. i.e., P2(θ) )〈(3cos 2θ - 1)/2〉, in which θ is the angle between a direction vector and the surface normal

for that i am using lammps colvar


colvarsTrajFrequency 1
colvarsRestartFrequency 10
indexFile allindex.ndx

colvar {

    name one

    outputAppliedForce on

    width 0.5

  orientationProj {
        atoms {
            indexGroup cation
            centerReference yes
            rotateReference yes
            refPositionsGroup {
                indexGroup anion
            }
            refPositionsFile cation.xyz
        }
        refPositionsFile anion.xyz
    }
}

harmonic {
    colvars        one
    centers        (1.0, 0.0, 0.0, 0.0)
    forceConstant  0.001
}




but getting error everytime colvars: Error: in parsing "centers"

​from the manual:

​enters ⟨Initial harmonic restraint centers⟩
Context: harmonic
Acceptable values: space-separated list of colvar values 

 

​axel.​


help!!







--
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.