Hi
I am sorry I have another question today...
But I have a restart file. I want to use this
file to start a new simulation with a different
random number. I used ptraj to read the restart file
and write an inpcrd file that has the box information
at the end. However when I try to use this file
for MD with ntx=1, irest=0
I get a format error.
I get the same error message if I try using carnal
and adding the box parameters after
&ewald.
I would like to learn how to do this, sorry for the questions.
thanks, Marcela
From cuigl_at_morita.chem.sunysb.edu 22 Nov 2002 15:50:05 -0500
Message-id: <1037998205.5093.6.camel.poblano.bio.sunysb.edu>
Date: 22 Nov 2002 15:50:05 -0500
From: Guanglei Cui <cuigl_at_morita.chem.sunysb.edu>
To: AMBER list <amber.heimdal.compchem.ucsf.edu>
Subject: Re: restarting simulation
In-Reply-to: <3DDE8E52.4000209.psc.edu>
Hi,
When you use ptraj to create inpcrd, have you looked at the velocity
section and see if they're all zero? I wonder why you'll need to create
another inpcrd. And for restarting, irest should be set to 1 not zero.
On Fri, 2002-11-22 at 15:06, Marcela Madrid wrote:
> Hi
>
> I am sorry I have another question today...
> But I have a restart file. I want to use this
> file to start a new simulation with a different
> random number. I used ptraj to read the restart file
> and write an inpcrd file that has the box information
> at the end. However when I try to use this file
> for MD with ntx=1, irest=0
> I get a format error.
>
> I get the same error message if I try using carnal
> and adding the box parameters after
> &ewald.
>
> I would like to learn how to do this, sorry for the questions.
> thanks, Marcela
--
Guanglei Cui <cuigl_at_morita.chem.sunysb.edu>
SUNY at Stony Brook
Received on Fri Nov 22 2002 - 12:06:42 PST
