Re: [lammps-users] (no subject)

[Axel Kohlmeyer <akohlmey@...24...>]

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.