[gmx-users] gro to itp

[Justin A. Lemkul]

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
> 

-- 
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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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