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

From: Francesco Oteri <>
Date: Sun, 13 Mar 2011 15:27:39 +0100


> 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 - 07:30:02 PDT
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