regarding the TIP4P/2005 parameters

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
----------------------------------------------------------------------------------------------------------------------------------------------------------------

[...]

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.