Appropriate CVs for WT-METAD to capture docking-undocking study of a nucleic acid

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Sk Habibullah

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Sep 2, 2022, 2:28:24 PM9/2/22
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Dear plumed users,
        I want to do well-tempered metadynamics simulation to capture docking-undocking study of a nucleic acid. What will be best CVs I can use for this case? Please let me know. I have tried with eRMSD (which can capture the orientation of residues) and distance between two parts of nucleic acid.  But eRMSD considering many residues (15 residues) is a very slow CV. What else CV can I use to consider both orientations and tertiary contacts between different residues? I have thought about contact map CV, but there I need to consider many pairs to capture tertiary contacts between different residues. Will this contact map CV not be very slow for convergence?? 

Thank you in advance,
Habibullah
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