From: Sting (stg1979_at_emails.bjut.edu.cn)
Date: Fri Jun 15 2007 - 04:46:54 CDT
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?
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