[gmx-users] possible bug in posre

Justin Lemkul jalemkul at vt.edu
Wed Aug 30 16:55:04 CEST 2017

On 8/30/17 10:46 AM, Sergio Manzetti wrote:
> That means intercalation is affected directly by this, and the results will have no meaningful physical sense. Has anyone succssfully simulated intercalation in the DNA by some molecules without a method that disrupts the physicochemical energies of the DNA and the intercalator?

Sure, there are papers about this.  Docking, pulling simulations, etc.



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


More information about the gromacs.org_gmx-users mailing list