AMBER Archive (2009)

Subject: Re: [AMBER] Using a restart file

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Thu Jan 15 2009 - 10:45:27 CST

yes- set ntx=5 and irest=1, and it should be fine. change the ig seed
if you are using ntt=3.
this is for normal MD- if you were using restraints, heating or
anything else then you need to give us more info.

On Thu, Jan 15, 2009 at 11:40 AM, Simone Swift <s.swift_at_hud.ac.uk> wrote:
> Hello
>
> I have been running a MD using sander when my computer crashed.
> The commands I have been using are:
> Sander -I script4.in -o script4.out -p dp10.prmtop -c script3.res -r script4.res
>
> Is there any way of using the restart file to continue this run from where it stopped when the computer crashed?
>
> Any help is much appreciated.
>
> Thanks
>
> Simone Swift
>
>
>
>
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>
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