ParseDCD: Unrecognized DCD format

[jeeberhardt]

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 ...

[cihankayacihan]

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

[jamesmkrieger]

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

[jamesmkrieger]

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

[jamesmkrieger]

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

[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.

[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