From: Boyang Wang (pkuwangboyang_at_yahoo.com.cn)
Date: Mon May 08 2006 - 11:14:37 CDT
Hi all. I am again asking something related to the timesteps in NAMD.
As stated in many molecular dynamics methods, the time step should be about one order of magnitude smaller than the fastest motion in the system we simulate.
In a typical chemical or biological system, the fastest motion, O --- H bond streching, or N -- H bond streching, has a period of about 12 fs, according to the force constant of OT--HT bond in the Charmm force field.
Therefore, it seems OK to me if I apply a timestep of 2 fs in the simulation of a chemical system.
Could anybody who is familiar in this topic give me some hint? Thanks for your time.
Email - bwang9_at_uic.edu
Major - Phys. Chem.
Univ Illinois, Chicago,
60607 IL US.
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:42:02 CST