a cv-smd puzzle

From: charlie (chengchangli123_at_163.com)
Date: Thu Dec 16 2010 - 10:09:55 CST

Hello, users
    I perform constant velocity smd to my system. When I use restart velocity file from equilibration. The frame-distance (between fixed atom and smd atom ) curve increase suddenly and then slow down. It means that smd atom depart from fixed atom quickly at the beginning of the simulation,with a velocity much larger than pull velocity.
   And when I substitute restart.vel file by seting temperature, The frame-distance curve is nearly linear. How to explain this phenomenon and what can I do ?
Thanks for your attention .
Best regards

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:52 CST