how to apply different temperature simultaneously to different atoms in the same system

From: charlie (chengchangli123_at_163.com)
Date: Wed Apr 27 2011 - 02:41:08 CDT

• Next message: Bjoern Olausson: "Re: 'cutting' colvars.traj file"
• Previous message: charlie: "A namd2.8b1 bug ?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Dear all
I want to compute the thermal conductivity and thermal diffusivity of the proteins, as well as the thermal conductance of the protein–water interface. So I need a temperature gradient in one direction. How can I apply diffrent temperatures to diffrent parts of protein. I'm not sure if it is right ：
langevin on
langevinCol O
langevinTemp 300
langevinFile 1.ref
langevinTemp 320
langevinFile 2.ref
Best wishes
 

• Next message: Bjoern Olausson: "Re: 'cutting' colvars.traj file"
• Previous message: charlie: "A namd2.8b1 bug ?"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Mon Dec 31 2012 - 23:20:11 CST