PotsPressCorr(pots,Ucorr0)
Creates a new set of short-range potentials by adding a decaying linear term to each intermolecular
potential in the set. Such a correction suppose to improve reproduction of a correct pressure in the
large scale CG simulation. Intramolecular potentials are kept untouched. Correction term is linear
and has value of
at point r=0, and value of 0 at
, e.g.
- pots*
- - Original set of the potentials
NB! The correction only affects intermolecular potentials.
- Ucorr0*
- - Magnitude of the correction, kJ/mol
Example:
newpots=MT.PotsPressCorr(pots,0.5)