AMBER Archive (2004)

Subject: Re: AMBER: lib file

From: David A. Case (case_at_scripps.edu)
Date: Fri Jul 30 2004 - 15:48:50 CDT

On Fri, Jul 30, 2004, anita Pachaimuthu wrote:

> Can anybody help me understand the all_aminoct94.lib
> file. Where can i find the format for .lib file

It's better to look at the corresponding prep file:
$AMBERHOME/dat/leap/prep/all_amintoct94.in. The lib file is created
automatically from this, and the prep format is documented on the Amber web
site.

Having said that, the format of lib files is supposed to be rather
self-documenting, at least if you can grok what the various variable names are
likely to mean. So the corresponding question is: why to you need to
understand this file, and is there something particular you are looking for in
it?

...dac

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