From: Sting (stg1979_at_emails.bjut.edu.cn)
Date: Sat Jun 16 2007 - 04:14:57 CDT
Thank you for confirmation. But how to deal with the increase of the temperature? My system has a increase from 310k to 350K.
Thank your again.
>SMD should be done in NVT.
>On Fri, 2007-06-15 at 17:46 +0800, Sting wrote:
>> I noticed from the namd-tutorial that when perform SMD simulations, it should "Switch the Constant Temperature Control by changing: langevin on -> langevin off". Does it mean that we must do SMD simulations in NVP ensemble? But the SMD may increase the temperature to unreasonable level. How can I do a SMD simulation in NPT ensemble?
>> Thank you!
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