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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 $ U_{corr0}$ at point r=0, and value of 0 at $ r=r_{max}$ , e.g. $ U_{corr}(r)=U_{corr0}\cdot(1-\frac{r}{r_{max}})$
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