ProDy ParseDCD: Unrecognized DCD format

Hi,

When I merge multiple DCD files with CHARMM and the merge command, ProDy can't recognize it (this condition "if (temp[0] - 4) % 80 != 0" returns False at line 177). But when I use catdcd, it's ok.

And I don't know why ...

Jun 26 '14 09:06 jeeberhardt

I tried to reproduce this error but I am failed. Can you share a link of your dcd if it is still available?

Jul 28 '16 19:07 cihankayacihan

I'll look into this now I'm working with CHARMM

Feb 17 '19 08:02 jamesmkrieger

I have managed to reproduce this error now and will see what I can do about fixing it.

Nov 01 '20 16:11 jamesmkrieger

This might help: https://www.charmm.org/ubbthreads/ubbthreads.php?ubb=showflat&Number=4092

Nov 02 '20 17:11 jamesmkrieger

A possible fix could be to read the CHARMM DCDs into VMD and write out new ones. I think those can then be read into ProDy.

Feb 07 '21 16:02 jamesmkrieger

A possible fix could be to read the CHARMM DCDs into VMD and write out new ones. I think those can then be read into ProDy.

Actually, according to #1534, they can't

Sep 05 '23 12:09 jamesmkrieger