Dear All,
I have some confusion regarding the parameters for TIP4P model, given in the Section_howto_8# in the manual.
From the online doc. page
Dear All,
I have some confusion regarding the parameters for TIP4P model, given in the
Section_howto_8# in the manual.
From the online doc. page
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So if I want to use TIP4P/2005 parameters in conjunction with long range
solver pppm/tip4p, then which values should I take i.e. the original values
of that JCP paper or the values specified as "These are the parameters to
use for TIP4P with a long-range Coulombic solver (e.g. Ewald or PPPM in
LAMMPS)" ?
if you want TIP4P/2005 you have to use the parameters for TIP4P/2005.
you have to look up in the original publication, if those are meant to
be used with a long-range electrostatics solver or not.
the second case are an adaption of the original TIP4P to be used with
ewald summation. i am certain that there is a paper on that out there
as well.
if in doubt, always look up the original papers...
axel.