Sandipan Mohanty
authored
The RMSD minimization step in regularize for multi-chain PDB files will go better after this update. Our strategy has been to minimize individual chains first and then minimize the entire system together. However, the alignment transformation obtained for each chain was previously mistakenly applied to the whole system. So, the alignment for the last chain essentially decided the chain positioning of all the chains. This meant the final round of RMSD minimization started at a sub-optimal starting point. Now with the correct application of the alignment world matrix for each chain, we get much better whole system RMSD in less time. The change does not involve the energy minimization part of regularize, but that stage will now start from different RMSD minimized structures, so the absolute numbers might be different now.
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