pert_mol: Perturbate molecule

In conmolfields: Continuous molecular fields

Description

Perturbate molecule

Usage

pert_mol(mol, tcoef = 10)

Arguments

mol
tcoef

Examples

##---- Should be DIRECTLY executable !! ----
##-- ==>  Define data, use random,
##--	or do  help(data=index)  for the standard data sets.

## The function is currently defined as
function (mol, tcoef = 10) 
{
    xyz <- mol2xyz(mol)
    R <- rnd_euler_orth()
    T <- rnd_trans_vec(tcoef)
    xyz_p <- R %*% xyz + T
    xyz2mol(mol, xyz_p)
  }

conmolfields documentation built on May 2, 2019, 4:18 p.m.