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From: laltu dass <tanni222byc@...24...>
Date: Sat, 12 Aug 2017 12:01:27 +0530

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

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

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