[gmx-users] topology file
jalemkul at vt.edu
Sun May 27 21:52:01 CEST 2018
On 5/27/18 3:30 PM, mostafa paknia wrote:
> 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.
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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