[gmx-users] script

Pedro Deira pedro.deira at gmail.com
Thu Mar 7 20:31:04 CET 2019

You could use a sed command in your script to replace that line, something
sed "s/original expression/new expression/" filename -i
But it depends a lot on how your mdp file is formatted in terms of spaces
and tabs.

Hope it helps,

On Thu, 7 Mar 2019, 12:14 Amin Rouy, <aminrou1986 at gmail.com> wrote:

> Hi
> I would like to change the temperature of the simulation (NPT.mdp) inside
> my bash script, any one has idea?
> thanks
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