| 9:05:34 AM PST - Fri, Dec 15th 2017 |
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Hello everyone,
I was wondering if it is possible to tell NWChem to not generate side links when doing "task prepare". They have been causing me several problems already in different situations. Mostly these links consist of hydrogen atoms, that are close together in the protein structure and NWChem thinks they need to be bonded. Thus, I always needed to manually change the sequence file and then rerun the calculation.
I would be very happy about an answer containing a possibility of turning this off. An alternative might be to change the distance threshold, which NWChem uses to decide whether two atoms are bonded. Is that possible?
Cheers,
Cbru94
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