water models and some questions

From: fett_at_vtr.net
Date: Thu May 07 2009 - 06:02:39 CDT

Dear namd developers:

I am trying to implement different waters models in Namd,therefore I have some
questions:

1. In Namd 2.7b1, what does exactly the command "waterModel tip4" do?

2. How Does NAMD recognize the hydrogen atoms? I have the feeling that is just
a mass criteria, so if I have an atom with mass lower than 1 amu is going to
be considered as a hydrogen atom? All of this is because I want to implement
some water models with the drude oscillator model.

Best

Jose Antonio

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:50:54 CST