Re: [AMBER] Saving the coordinates during a simulation

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Mon, 20 Jun 2016 12:34:03 -0600

Not directly. However, you can convert your output trajectory (command
line '-x', namelist variable ntwx) to PDB format with cpptraj. For
example, to convert frame 10 from your trajectory to a PDB file:

parm MyParm.parm7
trajin MyTraj.nc 10 10
trajout MyPDB.pdb

See the manual for full details.

-Dan

On Mon, Jun 20, 2016 at 12:31 PM, Aishani Prem <aishaniprem.gmail.com> wrote:
> Hello,
> I was wondering if there is a way to save the coordinates to a pdb
> file at a certain point during the simulation?
>
> --
> Thank You and Regards,
> Aishani Chittoor Prem
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber



-- 
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jun 20 2016 - 12:00:03 PDT
Custom Search