AMBER Archive (2006)

Subject: Re: AMBER: mdcrd file

From: David A. Case (case_at_scripps.edu)
Date: Fri Sep 08 2006 - 00:27:54 CDT

On Thu, Sep 07, 2006, Brent Krueger wrote:

> Someone correct me if this is wrong, but I believe with the given
> ptraj script:
> >
> >trajin 5000_steps.binpos 1 5000 1000
> >trajout only_every_1000.binpos
> >go
>
> One would actually get frames 1000, 2000, 3000, 4000, and 5000.

No: you would get frames 1, 1001, 2001, 3001 and 4001. The numbers are
like a Fortran do-loop (if you are familiar with that). The first gives
the starting frame, the next the maximum possible frame, and the third is the
increment. The triplet "1000 5000 1000" would give you frames 1000, 2000,
3000, 4000, and 5000.

....dac

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu