Ligand scout affinity method, with VMD pdb dcd

RMSF analysis of trajectory (DCD file) using VMD

Uso VMD, NAMD ENERGY

Calculo de Energias VDW, y Elec. Es necesario poseer .psf .pdb .dcd. y especificar los 2 componentes a medir. Basic Usage NAMDEnergy operates on either one or two selections; if only one selection is chosen, then internal energies for that selection will be calculated, whereas if two selections are chosen, only interaction energies between those […]

LigandScout mapas de interacción.

Farmacoforos, y residuos con mayor participación . obtencion del mapa de interaccion