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”
help!!
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.