On Thu, Jan 05, 2017, Samaneh Ghassabi Kondalaji wrote:
> I am attempting to use tip4pfb water model to solvate a peptide.
> Now, I understand that I need to source ion parameters using files such
> as leaprc.water.tip4pewFB4 and frcmod.ionsjc_tip4pewFB4 for FB4BOX water
> model, except that these files do not exist. Any suggestions on how I can
> find these parameters would be greatly appreciated.
As far as I know, no one has really optimized ion parameters for either the
tip3pfb or the tip4pfb water models. I think(?) that Lee-ping Wang has
thought that Joung/Cheatham ion parameters for tip3p could be used for tip3pfb
as well. I don't know of any similar decision for tip4pfb.
> P.S. The system is a peptide (ACE LYS NME) with overall charge state of +3
> in water.
? The above peptide should have a charge of +1, not +3.
....dac
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Received on Thu Jan 05 2017 - 17:30:02 PST
