CHARMM Development Project Forums User Discussion & Questions Molecular Dynamics Trajectories in XYZ format

Hi,

when writing XYZ formated trajectories, only the first characters of the element names are stored in the XYZ file, e.g. all the chlorides (Cl) are stored as carbons (C).
Is this a bug or am I missing something here? This is my Dynamics command:

I checked the code, and it seems to deliberately write just the first character of the atom names for XYZ output. It would be easy enough to fix, just a few lines in one source file. I could post the correction in the "Bug Reports and Fixes" forum if you'd like.

I should note that WRITE COOR XYZ does write the full atom names, but only does a single coordinate set at a time. You can create a standard DCD trajectory and post-process it via a loop over frames, but it would still be single files.

Thanks for the quick reply, I appreciate it if you could also post the correction in the "Bug Reports and Fixes" forum.

I've posted the fix here