[gmx-users] Charge Correction using HF method

Justin Lemkul jalemkul at vt.edu
Fri Dec 16 22:36:04 CET 2016

On 12/16/16 2:54 AM, tasneem kausar wrote:
> Dear
> Justin Sir
> I am doing protein and drug MD simulation. I have generated the itp file of
> drug from PRODRG. I have calculated the charge on the atom using HF/6- 31G*
> basis set from orca3.0. Is this a right protocol to use it in GROMACS for
> the charge correction.

The GROMOS force field doesn't take charges directly from QM.  As I have been 
told, an initial DFT calculation is performed to obtain the ESP of the molecule 
and initial charge densities, then partial charges are empirically assigned to 
match the ESP.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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