Re: [AMBER] questions about the input file of MD process

From: <>
Date: Sun, 13 Mar 2011 22:34:15 +0800

hello, Francesco Oteri!

Thank you for your answer.

according to your reply, do you mean pres0 is a necessarity for equilibrium simulation?


发件人:Francesco Oteri
发送日期:2011-03-13 22:27
主题: Re: [AMBER] questions about the input file of MD process

> while some in files neglect the pres0 and tempi parameters.
> my question is do we really need two parameters to carry out the equilibrium simulation.
pres0 is the equilibrium pressure and it for this reason it is required
to run simulation in NPT ensemble.
tempi is the initial temperature used to assign the atomic velocities.
It is not strictly necessary to run constant-temperature MD because the
temperature is regulated by the temp0 parameter

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Received on Sun Mar 13 2011 - 08:00:02 PDT
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