> I am using Amber12. I run tleap with leaprc.ff10, and I usually use
> ion's parameters of "frcmod.ionsjc_tip3p" with TIP3P water box. I am now
> would like to try the TIP5P water box. My questions are 1. what ion
> parameters should be used for TIP5P? I can't see frcmod for such water
> model, only TIP3P and TIP4P are available. 2. Do I need to load
> "frcmod.tip5p" into tleap for TIP5P?
The performance of TIP5P is sub-optimal and certainly much worse than
TIP4PEW or even SPC/E or TIP3P. Therefore, when we developed the Joung
(ionsjc) parameters we did not even consider TIP5P. I cannot comment on
how any of the current ion parameters would perform; you would have to
test this, but I would not waste cycles on TIP5P unless you have a very
compelling reason (and minimally I would look to Ewald corrected TIP5P
parameters)... --tec3
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Received on Tue Jun 11 2013 - 15:00:02 PDT
