[gmx-users] Helical structure .itp file

Justin Lemkul jalemkul at vt.edu
Mon May 7 17:16:32 CEST 2018

On 5/7/18 11:14 AM, rose rahmani wrote:
> Hi ,
> I want to build poly amino acids like poly threonine(ACE THR THR ... NME)
> BUT in its helical structure which its topology file is compatible with
> amber forcefield in GROMACS. Is there any way to build this structure in

GROMACS has no ability to construct molecules.

> Would you please help me?

Use Leap in AMBER.



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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