[gmx-users] Calculate solubility parameters with Gromacs

Li, Shi 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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