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Article ID: 1022 - Last Modified:

Can I use Glide XP for metal-containing systems?

Glide XP can be used for metal-containing systems and often works well, but it has not been optimized for such applications. Please remember that all bonds to metals must be changed to zero-order bonds and the charges on the metal and coordinating atoms adjusted so that the bond is represented as an ionic bond. This is because the OPLS force field parameterization for metals is done in terms of ionic rather than covalent bonds, and there is no support for explicit covalent bonds. The adjustment is done automatically for the receptor if you prepare it with the Protein Preparation Wizard.

Keywords: Glide, metal

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