> .... In the first
> cycle the system is heated up to 300K in 10ps. In the
> next cycle I want to reduce the restraint force. But
> when I do this the initial temperature is much
> large(447.92K).
>
> input I tried for the second step
>
> irest = 0,
> ntx = 1,
Irest=0 means start from 0K (discard velocities). You should
also read the doc on ntx.
Bill
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Received on Sat Sep 03 2005 - 18:53:00 PDT
