jojo J wrote:
Hello,
Thank you for your answer. I mean if I need to go back and comment those
lines. (if the results are trusted ..actually I forgot to comment the
lines..)
There's no need to comment out lines referring to solvent, ions, etc if they are
not present. These statements just include extra (unnecessary) information.
For more, see Chapter 5 of the Gromacs manual, and the short version of the
topic here to understand what's going on:
http://www.gromacs.org/Documentation/Include_File_Mechanism
-Justin
On 8 July 2010 23:10, Justin A. Lemkul <jalem...@vt.edu
<mailto:jalem...@vt.edu>> wrote:
jojo J wrote:
Helllo,
I got top file using pdb2gmx but I did not comment unnecessary
lines at the end of the file ( no water in my system
). With this top file I energy minimized my system. I wanted to
know if I am fine ...?
Depends on your definition of "fine." Do you mean to ask if you've
done the procedure right, or if the results should be trusted, or
something else?
-Justin
Thank you,
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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