[gmx-users] gro to itp

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 27 12:38:42 CET 2011

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 

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:



> best,
> trevor


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list