equilibrate water molecules

From: Hasan haska (hasanhaska_at_yahoo.com)
Date: Thu Nov 24 2011 - 01:43:38 CST

• Next message: Jérôme Hénin: "Re: Scaled forces, colvars and harmonic con/restraints"
• Previous message: Norman Geist: "AW: AW: AW: AW: namd-ibverbs fails to start"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear Namd users, I'm running some md simulations ( NPT ) to equilibrate the 1000 water molecules in a  rectangular box. I want to learn the density of the system at the end of the simulation and compare it with the experimental density if the system reach the equilibrium. How can I learn the density of the system in namd ? and is there any other ways to learn if the system get equilibrate? Thanks for your help.

• Next message: Jérôme Hénin: "Re: Scaled forces, colvars and harmonic con/restraints"
• Previous message: Norman Geist: "AW: AW: AW: AW: namd-ibverbs fails to start"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:21:01 CST