Tag: Acpype

  • Parameter for zinc centre proteins

    Parametrization of metallo-proteins always been a challenging problem during the set-up of classical molecular dynamics simulation. This tutorial will describe a short-cut way to set up and Zinc (Zn2+) co-ordinated metallo-protein where Zinc stays in co-ordination with two histidines (HID) and one glutamate as described in the following figure (Figure 1). Note: All the waters…

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