[gmx-users] Calculate solubility parameters with Gromacs
sli259 at g.uky.edu
Mon Oct 15 21:38:24 CEST 2018
Dear GMX users,
I am trying to calculated the Hansen solubility parameter with GROMACS. I
have these sections from my edr file.
1 Bond 2 Angle 3 Ryckaert-Bell. 4
5 LJ-14 6 Coulomb-14 7 LJ-(SR) 8
9 Coulomb-(SR) 10 Coul.-recip. 11 LJ-recip. 12 Potential
So, if I want to pull out the energy from dispersion force, do I combine
LJ-14, LJ-(SR) and LJ-recip.
and the energy from dipolar intermolecular force is the sum of Coulomb-14,
Coulomb-(SR) and Coul.-recip.??
I don't know if this is correct or not, because my Hvap (Ugas-Uliq+RT) from
gas and liquid simulation seems reasonable, but the dispersion and bipolar
energy have large variation with experiment measurements.
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