Dear Tec3,
Thank you very much for your message. I will try to use TIP4PEW. By the way, for water, do I need to load "frcmod.tip4pew" into tleap?
Best Regards,
Xioling
> Date: Tue, 11 Jun 2013 15:29:42 -0600
> From: tec3.utah.edu
> To: amber.ambermd.org
> Subject: Re: [AMBER] parameters of ions for TIP5P water box
>
>
> > 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
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 11 2013 - 20:30:02 PDT
