Dear All,
I have written a perl script to create a new xtd file, loop over each frame, copy the contents to a temporary document, delete the atoms that I don't want from the temporary document and append it to the new new trajectory and repeat for all frames,when I check it syntax, it is OK.
But while running, it has something wrong
How to deal with this problem?
Thanks.
Best regards,
Yours
CHENG Xu