RE: Equilibrated TIP4P_2005 Waterbox

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue May 01 2018 - 15:54:14 CDT

Hi George,

This might just be my ignorance of the nuances of TIP4P, but can't you use a TIP3 box and have psfgen guess the position of the missing particle? From there you'd run a short simulation at constant pressure to equilibrate the system, and you've got your box!

-Josh

On 2018-05-01 14:14:52-06:00 owner-namd-l_at_ks.uiuc.edu wrote:

Hello,
I am interested in running simulations on proteins solvated with a TIP4P_2005 waterbox, but I need equilibrated TIP4P_2005 waterbox psf/pdb files.
Does anyone know where I could get quilibrated TIP4P_2005 waterbox psf/pdb files?
George

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