Re: [AMBER] [Sender Not Verified] Extracting MD snaphots:

From: Steinbrecher, Thomas via AMBER <>
Date: Mon, 13 Nov 2023 12:13:35 +0100

Im not sure what you tried so far and if there were any issues, but all you
should need to do is load your trajectory in cpptraj and write your
snapshots to files using the trajout command (you can give start, stop and
interval values to write out any subset of snapshots you like) If you want
several specific single snapshots, you could use multiple trajout commands
in your script or use the onlyframes keyword. The manual page ca. 708 has
an example you could modify.

Kind Regards,


On Mon, Nov 13, 2023 at 10:34 AM Kankana Bhattacharjee via AMBER <> wrote:

> **Warning** The sender address (Kankana Bhattacharjee via AMBER ) can not
> be verified, sender email address could be spoofed. Please take care to
> proceed.
> Dear AMBER users,
> I would like to extract the MD snapshots suppose at t=100 ns, 120 ns and so
> on. How can I do that job using cpptraj ?
> Your suggestions would be highly appreciated.
> Thanks & Regards
> Kankana Bhattacharjee
> Ph.D. Scholar
> Department of Chemistry
> Ashoka University
> Sonipat, Haryana
> _______________________________________________
> AMBER mailing list

*Dr. Thomas Steinbrecher*
Principal Scientist CADD
Roche Pharma Research and Early Development
Roche Innovation Center Basel
F. Hoffmann-La Roche Ltd
Bldg. 092/3.92
Grenzacherstrasse 124
4070 Basel
Phone +41 61 682 1319
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Received on Mon Nov 13 2023 - 03:30:03 PST
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