AMBER Archive (2002)

Subject: Re: restarting simulation

From: Carlos Simmerling (carlos_at_ilion.bio.sunysb.edu)
Date: Fri Nov 22 2002 - 14:56:24 CST

How about using the original restart and
ntx=5, but with irest=0?
Carlos

----- Original Message -----
From: "Marcela Madrid" <mmadrid_at_psc.edu>
To: <amber_at_heimdal.compchem.ucsf.edu>
Sent: Friday, November 22, 2002 3:06 PM
Subject: restarting simulation

> 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
>
>