Re: [AMBER] Cannot convert rst to pdb file after md simulation.

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Mon, 27 Feb 2017 12:40:44 -0500

Likely your restart file is in NetCDF format. Use the '-c' flag
instead of a redirect, e.g.

$AMBERHOME/bin/ambpdb -p complex.top -c complex-init-md.rst >
complex-init-md.pdb

Hope this helps,

-Dan

On Mon, Feb 27, 2017 at 12:29 PM, Vatsal Purohit
<vatsal.purohit15.gmail.com> wrote:
> Hello all,
>
> I am trying to convert an rst file to pdb after running a short md
> simulation and am getting the following error:
>
> ATOMS DO NOT MATCH BETWEEN PARM AND MIN FILES 11374 0\
>
> I used the following program:
> $AMBERHOME/bin/ambpdb -p complex.top < complex-init-md.rst >
> complex-init-md.pdb
>
> and my .out file after the simulation looks fine so I'm not sure what's
> wrong with the rst.
>
> Kindly, advise.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber



-- 
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 27 2017 - 10:00:02 PST
Custom Search