[gmx-users] COEFFICIENT FOR LINEAR INTERACTION ENERGY IN PROTEIN LIGAND COMPLEX
vytautas1987 at yahoo.com
Thu Mar 23 09:31:07 CET 2017
Here one recent paper with new parameters for LIE derived:https://www.ncbi.nlm.nih.gov/pubmed/26373640You just extract energy terms and then do some MLR fitting with R or something. Maybe even recent version of MS Excel can do this.
On Thursday, March 23, 2017 7:24 AM, Neha Gupta <nehaphysics17 at gmail.com> wrote:
Hi gromacs users,
How to derive Linear Interaction Energy Coefficients for protein ligand
Since the parameters vary for different force fields, how to approach this
Can anyone suggest relevant papers?
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