[gmx-users] COEFFICIENT FOR LINEAR INTERACTION ENERGY IN PROTEIN LIGAND COMPLEX

[Vytautas Rakeviius]

Hello,
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
complex?

Since the parameters vary for different force fields, how to approach this
problem?

Can anyone suggest relevant papers?

Thanks
Neha
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