AMBER Archive (2006)

Subject: RE: AMBER: process_mdout

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Jun 05 2006 - 10:19:47 CDT

Hi Navnit,

> I have several md output, can any one tell me how can I combine it to
> get one output or how can I process these output by
> process_mdout.perl (
> ross tutorial) to get separate energy, pressure... in one
> graph which is
> mentioned in tutorial.

You can put several mdout files on the same line for the perl script. It
will then parse each in turn and produce a single combined output file.
However, it will extract the average and rms energies from each output file
so you may want to copy your mdout files to temporary files first and strip
off the ending lines from 'A V E R A G E S O V E R XXX S T E P S'
onwards.

Alternatively you can just process each individual mdout file, strip off the
last two lines from each .dat file (the average and rms values) and then cat
all the files together and then you can plot them in one go.

All the best
Ross

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|\oss Walker

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| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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