[gmx-users] script

Justin Lemkul jalemkul at vt.edu
Thu Mar 7 16:00:53 CET 2019

On 3/7/19 9:56 AM, Quyen Vu wrote:
> my question for you: have you ever read gromacs manual/documentation?

Where in the GROMACS manual do we discuss how to use Linux commands to 
alter scripts in this way? Please do not simply dismiss others' 
questions; it is not productive and not helpful. There are legitimate 
cases of users not utilizing documentation and web searching, but I 
would argue this is not one of them.

> On Thu, Mar 7, 2019 at 1:14 PM 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?

You can make replacements in files using standard Linux utilities like 
sed, in conjunction with others like grep and awk. This isn't a 
GROMACS-specific issue, so I'd suggest looking at more general Linux forums.



Justin A. Lemkul, Ph.D.
Assistant Professor
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Virginia Tech Department of Biochemistry
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