AMBER Archive (2002)

Subject: Re: restarting simulation

From: Guanglei Cui (cuigl_at_morita.chem.sunysb.edu)
Date: Fri Nov 22 2002 - 14:50:05 CST

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