Hi guys, i'm working on binding energy of two proteins. I will try to use thermidynamic integration, but i'm afraid that this will take long time of computing, and I just reading and learning about TI or other methods for free energy calculation, so this will be a long time project
However, while I try to put the MD to work for this methods, i need to know if there is another, maybe not very accurated, energy parameter, derived from GROMACS MD to take into account before the TI attemp. I'll wait for your suggestions Thanks Felipe Villanelo Lizana Laboratorio de Biología Estructural y Molecular (BEM) Universidad de Chile
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