[gmx-users] script

[Quyen Vu]

Dear all,
It's my fault that I have un-nice behavior, I'm so sorry for that.
If I understand correctly, you are working with Gromacs so you should
understand what is the .mdp file used for and there, the document of
temperature section talk about that.


On Thu, Mar 7, 2019 at 4:06 PM Amin Rouy <aminrou1986 at gmail.com> wrote:

> Thank you Justin.
>
> Yes, Quyen I've read the manual. I got helps from Justin's scrips in his
> tutorial page (great source) and googled before I came to write here.
>
>
> On Thu, Mar 7, 2019 at 4:01 PM Justin Lemkul <jalemkul at vt.edu> wrote:
>
> >
> >
> > 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
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Assistant Professor
> > Office: 301 Fralin Hall
> > Lab: 303 Engel Hall
> >
> > Virginia Tech Department of Biochemistry
> > 340 West Campus Dr.
> > Blacksburg, VA 24061
> >
> > jalemkul at vt.edu | (540) 231-3129
> > http://www.thelemkullab.com
> >
> > ==================================================
> >
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