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:
>> 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.
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