From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Tue May 01 2018 - 15:54:14 CDT
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!
On 2018-05-01 14:14:52-06:00 owner-namd-l_at_ks.uiuc.edu wrote:
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?
This archive was generated by hypermail 2.1.6 : Sat Dec 14 2019 - 23:19:47 CST