[gmx-users] About CNT-CYCLIC PETIDE constructio

Justin Lemkul jalemkul at vt.edu
Mon Apr 1 19:24:47 CEST 2013

On Mon, Apr 1, 2013 at 11:50 AM, vidhya sankar <scvsankar_agr at yahoo.com>wrote:

> Dear Justin Thank you for your Previous reply,
> I would Like to Construct a system of Single walled Carbon Nano tubes
> Which should be Wrapped by Assembly of Cyclic Peptide . it Means CNT
> should be inserted Along the Cavity of Cyclic peptide
> I have separate .gro file for Both CNT and Assembly of Cyclic Peptide
> How to Merge These two .gro files  As in the Aforesaid Manner.  I hope
> your suggestion would He Helpful to me
Position the different elements of the system wherever you like with
editconf -center, which should be easy in this case since the peptide and
CNT have coincident centers, at least within the plane perpendicular to the
long axis of the CNT.  Then just merge the .gro files with cat, clean up
extraneous headers and box vectors in the middle of the file, adjust the
number of atoms on the second line, and you're good to go.




Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)


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