[gmx-users] PME/ free_eenrgy=yes
mbx0009 at yahoo.com
Fri Jan 30 09:47:00 CET 2004
--- Ilya Chorny <ichorny at maxwell.compbio.ucsf.edu> wrote:
> If I have a neutral solute should not the lattice contribution to
> dV/dl be
> Thus it would be ok to use PME with free_energy = yes.
should be ok, provided your solvent molecules do not
only have a net-charge of zero (i.e. are neutral) but also have
zero charge on each single atom (i.e. no dipole, quadrupole, etc
... but then, why would you want to use PME if you have
a neutral solvent ? ... if you have a single molecule in solution
you normally do not want to have interactions between this
solute and its periodic images anyway ... if you calculate
the free energy of solvation (i.e. you let the molecule "vanish"
in a TI or perturbation calculation) than you would even have to
correct for the interactions between periodic images that you
get when you use Ewald summation ...
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