On 1/7/17 10:29 PM, tasneem kausar wrote:
Thank you for your reply
In last section of your tutorial you have suggested some changes to made in
mdp file. That can be used for solvation free energies.
For free energy calculation of protein drug complex, is it only lambda
restraint to be defined?
Along with a complex system of [intermolecular_interactions] that preserve the
relative orientation of the ligand. This is a very complex calculation in
practice. See examples on alchemistry.org and in the literature in works by
Roux, Im, Karplus, etc. My tutorial is not very useful for such calculations;
it is extremely basic relative to what is needed to carry out a binding free
energy calculation. I only mentioned it there because so many people asked
about it and I wanted to clear up any confusion.
-Justin
On 8 Jan 2017 01:45, "Justin Lemkul" <jalem...@vt.edu> wrote:
On 1/7/17 6:05 AM, tasneem kausar wrote:
Dear all
I am following Justin's tutorial methane in water for free energy
calculation. I am using Gromacs-5.1.4. The charges of methane in topology
are set to zero. So following the same protocol, is it relevant to set the
charges at zero in topology of the drug. I am confused because in tutorial
of Sander (ethanol in water) charges are present in the topology file.
Please tell me the difference in both the tutorials and how can I apply it
to drug that I want to study.
The charges in my tutorial are set to zero because the stated goal of that
tutorial is to reproduce *only the LJ portion of the hydration free energy*
to match a published paper. This creates a very simple, robust system. If
you want to calculate a real, meaningful hydration or binding free energy,
charge transformation is required.
-Justin
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
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==================================================
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
jalem...@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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