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About excluding constrained atoms in the RMSD atom list in MTD #78

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SebastianWellig opened this issue May 2, 2022 · 0 comments
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crest Related to the conformer–rotamer ensemble sampling tool

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@SebastianWellig
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SebastianWellig commented May 2, 2022

In the tutorials for MTD, it is mentioned that one should exclude all constrained atoms from the RMSD list (see Conformers of transition-states, for instance). However, in doing so, won't I loose some degrees of freedom that I actually want to bias, i.e. all bonds to these atoms, except the ones involved in the transition state, or even the angle between the three atoms involved in the transition state and so on?

@awvwgk awvwgk added the crest Related to the conformer–rotamer ensemble sampling tool label May 2, 2022
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