AMBER Archive (2003)

Subject: Re: AMBER: CARNAL

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Aug 25 2003 - 14:04:56 CDT

> I am trying to get an average structure from snapshots 1-500 of
> an MD trajectory which includes a total of 1000 snapshots. Could anyone
> tell me how to change the following batch file for CARNAL that is for
> generating an average for the total 1000 snapshots? Do I have to use
> SELECT to obtain the 500 snapshots first? Thanks!

You should run carnal twice in this case, first using SELECT with
OUTPUT COORD to get a file with snapshots 1-500, then run your
measurement against that.

Bill Ross

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