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Article ID: 625 - Last Modified:

How are compact conformations removed by ConfGen?

This is accomplished by suppressing H-bonding electrostatic interactions, and by applying a Gaussian-like penalty term on heavy-atom distances, with constants that depends on the number of rotatable bonds between the atoms. These criteria are used in all applications that use the ConfGen library: ConfGen itself, Phase, and Glide.

If you want to keep compact conformations, you can disable the suppression of H-bonding electrostatics in the ConfGen Advanced panel. You can also modify or remove the CHYD and CGO6 opcodes in the .com file for ConfGen.

Keywords: compact conformations, eliminiation of conformations, ConfGen

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