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PotsPressCorr(pots,U_corr0)
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*
- - set of potentials to analyze (mandatory argument)
NB! The correction only affects intermolecular potentials.
- U_corr0*
- - Magnitude of the correction, kJ/mol (mandatory argument)
Example: newpots=MagicTools.PotsPressCorr(Pots,0.5)
Alexander Lyubartsev
2016-05-03