Dear Huang
Thank you for your answer. The system initially has been equilibrated using nvt ensemble at 300 K and then it has been placed in the nve ensemble by the piston in the x direction. The reason of changing the temperature is the action of piston.
----- Original Message -----
From: 黄旸 <[log in to unmask]>
To: [log in to unmask]
Sent: Tue, 23 Apr 2019 06:35:18 -0000 (UTC)
Subject: Re: x-pis
hello,sir。I think that because the intial configuration is not very suitable, so the temperature fluctates largely. Since in NVE, the kinetic energy plus the configuration energy equals to inital configuration energy. So if there is an excess or shortage in the initial energy, the target temperature can hardly achieved in the NVE ensemble. Why not try to equilibrate you sytem in the NVT ensemble firstly in 300K. so the thermostat will throw out the excess or compenstate the shortage energy in your initial configuration. then run it in the NVE. It may work well.
> -----原始邮件-----
> 发件人: "Mohsen Abbaspour" <[log in to unmask]>
> 发送时间: 2019-04-23 13:58:02 (星期二)
> 收件人: [log in to unmask]
> 抄送:
> 主题: x-pis
>
> Dear Prof. Todorov
> I hope you be well. I want to use a piston using the "x-pis" to push water from a nanotube. I know that I should use only NVE ensemble. I found that the temperature was not constant during the simulation. The starting temperature was 300 K and after a few steps it became 220 K then it increased to 240 K. How can I make temperature constant during this simulation or at least the temperature fluctuates around 300 K? If I can not make the temperature constant, do you think that the "x-pis" utility is useful? I am looking forward to your answer.
>
> Best Regards
> M. Abbaspour
>
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--
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黄旸
中国科学院高能物理研究所东莞分部
散裂中子源中子科学部
18710073837
Huang Yang
Institute of High Energy Pyhsics,CAS
China Spallation Neutron Source, DongGuan City, Guangdong Province
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