AMBER Archive (2009)
Subject: Re: [AMBER] the output files
From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Sun Feb 01 2009 - 12:11:51 CST
have you looked at the section on file formats on the Amber web page? if
yes, then tell us either what isn't clear or which formats you need that
On Sun, Feb 1, 2009 at 6:13 AM, oguz gurbulak <gurbulakoguz_at_gmail.com>wrote:
> Dear All,
> I'm planning to make analysis without using ptraj. So I want to learn the
> structure of the output files (restrt, mdcrd, mdvel, mden ) and meaning of
> the colums and rows in these output files. Because there are only numbers
> these files. And I didn't find any explanations about the structure of the
> output files. Can I easily learn the informations of the atom's xyz
> coordinates, velocities and accelerations in any time step and ''pressure
> tensors'' ? Or Should I write a script in order to get these informations ?
> *Could** **you* please help me to get to know more about this issue ? And
> I want to ask a question.
> For example
> > NSTEP = 2000 Density = 0.7636
> > .
> > .
> > .
> > NSTEP = 2500 Density = 0.7689
> I want to get the output informations for NSTEP = 2000 in target Density
> =0.7636 for input and start a md from this point with little time steps. Is
> it possible to do this in Amber? If so, what should I do to do this
> operation *I**'**m looking forward to** **waiting** **for** *your*
> Thanks in advance.
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