[gmx-users] crystallographic water to tip4p model

Mark Abraham mark.abraham at anu.edu.au
Tue May 18 19:27:13 CEST 2010

----- Original Message -----
From: Павел Кудрявцев <pavkudr at gmail.com>
Date: Tuesday, May 18, 2010 20:55
Subject: [gmx-users] crystallographic water to tip4p model
To: gmx-users at gromacs.org

> Hi,
> I wanna keep crystallographic water with tip4p model for md simulation but when I use pdb2gmx even if I set "-water tip4p" it protonates oxygens to spc water model instead.
> Is there any way to replace spc water molecules with tip4p water molecules in the same orientation?

What's your GROMACS version and command line?

> Btw what happen if I'll keep 2 types of water models in one simulation?

Your reviewers will giggle.


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