Code to dump cluster centers as PDB or XTC

[sbhakat]

Wondering is there convenient function to dump cluster centers as either .pdb or .xtc? This will be super helpful.

[bojunliu0818]

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!

[sbhakat]

@bojunliu0818 This is a key functionality.

[bojunliu0818]

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.