[gmx-users] topology file

Justin Lemkul jalemkul at vt.edu
Sun May 27 21:52:01 CEST 2018

On 5/27/18 3:30 PM, mostafa paknia wrote:
> hi
> i need to build just one topology file for two items
> one drug and one carbon nanotube (as drug carrier)
> how can i do that?

The CNT topology can be built with x2top. Anything else has to be 
parametrized with online servers or with whatever protocol the parent 
force field prescribes. The drug topology (.itp) can then be #included 
within the .top file generated for the CNT.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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