My reference structure has one atom less than the trajectory. The reference and the trajectory structures are different protein where it differs with one extra ion in it.

I need to merge 150 .crd files (883 atoms) into a single .dcd file after least square fitting it with a reference structure (882 atoms).

i was using the modified merge-orient-trajectory in the basic script. The error is number of atoms mismatch. I need to write all the atoms present in the .crd to the dcd. So , please help me.

Is it possible

Last edited by Nixon; 06/11/15 05:38 PM.