AMBER Archive (2009)

Subject: [AMBER] the output files

From: oguz gurbulak (gurbulakoguz_at_gmail.com)
Date: Sun Feb 01 2009 - 05:13:02 CST

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 in
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*
**suggestions
?**

*

Thanks in advance.
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