Re: restarting simulation

From: Marcela Madrid <>
Date: Fri 22 Nov 2002 17:07:47 -0500

what I want to do is start a new simulation with new velocities
using as input solute and water coordinates from the restart file.
thanks, Marcela

Guanglei Cui wrote:
> 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:
>>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
>>I would like to learn how to do this, sorry for the questions.
>>thanks, Marcela
Received on Fri Nov 22 2002 - 14:07:47 PST
Custom Search