AMBER Archive (2003)

Subject: Re: AMBER: How can I set ntx=7, but exclude the velocity?

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Tue Sep 23 2003 - 10:35:28 CDT

I'm not positive since I haven't used sander_classic
in some time, but I think you can try to set ntx=7 but keep
init=3. then you should use tempi = 0 or XX depending
on whether you want to assign velocities or use forces
to generate them.
carlos

----- Original Message -----
From: "Margaret S. Cheung" <mscheung_at_ipst.umd.edu>
To: <amber_at_scripps.edu>
Sent: Tuesday, September 23, 2003 11:30 AM
Subject: AMBER: How can I set ntx=7, but exclude the velocity?

> Dear Amber user and developers.
>
> I'd like to use periodic boundary condition (ntx=7) by sander_classic,
> but I want to discard the velocity in that inpcrd file which contains
> the size of the box. Thank you very much.
>
> --
> Sincerely,
> ----------------------------------------------------------------
> Margaret S. Cheung, Ph. D. | IPST UMCP Tel: (301)405-7568
> Postdoctoral Fellow | IPST UMCP Fax: (301)314-9404
> IPST Room 2116 | NCBI NIH
> University of Maryland | http://glue.umd.edu/~mscheung
> College Park, MD 20742-2431 | email: mscheung_at_ipst.umd.edu
> ----------------------------------------------------------------
>
>
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