Re: restarting simulation

From: Carlos Simmerling <>
Date: Fri 22 Nov 2002 15:56:24 -0500

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

----- Original Message -----
From: "Marcela Madrid" <>
To: <>
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
Received on Fri Nov 22 2002 - 12:56:24 PST
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