trevor brown wrote:
Dear all,
I obtained a gro file with g_x2top for a CNT.
I deleted [commands] in t and saved it as XXX.itp
What is [commands]?
Is it true? If no, how can I convert it into .itp?
A .gro file contains coordinates, while an .itp file is a topology. They're not
interconvertible.
The output of g_x2top is either a .top or .rtp, not a .gro, so I don't know what
you're working with. A .top can be converted to a .itp very easily:
http://www.gromacs.org/Documentation/File_Formats/.itp_File
-Justin
best,
trevor
--
========================================
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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