From: Charlie (charlie018_at_yahoo.cn)
Date: Thu Dec 16 2010 - 09:21:43 CST
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 .
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