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Hi, I’m not sure there’s a current function for that (probably not), but I’ll look into it. I’ll let you know if I there is one or if a solution becomes available in the future!
Yes, thanks for raising this problem. As far as I know, currently there is no convenient function in msmbuilder to do this directly, and people may need to do this manually with mdtraj or some other tools in md software. I will track this issue and consider including this functionality in the future release of msmbuilder.
Wondering is there convenient function to dump cluster centers as either .pdb or .xtc? This will be super helpful.
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