Dear all,
I want to use Gromacs to run an enhanced sampling molecular dynamics (ESMD) proposed by Karplus’s group (J. Am. Chem. Soc. (1990) 112, 9161-9175. & J. Mol. Biol. (1999) 291, 101-115). In the ESMD simulation, we need to exclude the interactions (especially the Coulomb interactions) between some small molecules (e.g. ligand A and its replica). How can Gromacs to do this? Any suggestion will be very appreciated. Best regards, ========================================= Dechang Li, Ph.D Biomechanics and Biomaterials Laboratory Department of Applied Mechanics School of Aerospace Engineering Beijing Institute of Technology Beijing 100081, P. R. China =========================================
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