atom selection problem

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Hello all,

I have a system containing heme, I build the fragment file and segment file for heme and another ligand that I'm gonna put into QM region. Then I set up the QM/MM optimization, however, NWCHEM kept looking for atom C in WAT.sgm, where WAT is standard water. Any suggestions?

Atom C not found in segment ./WAT.sgm

* 0: pre_atmscn failed 9999

Thank you!


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It appears you have a file WAT.sgm in your working directory. Please examine this file, or copy it in a reply message.

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