[gmx-users] crystallographic water to tip4p model
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
> 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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