add prot charge into ion calc

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal

MIT License

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add prot charge into ion calc #292

Closed adw62 closed 2 years ago

adw62 commented 2 years ago

The protein charge was missing from the information sent to tleap resulting in the wrong number of ions being added to systems. I think this fixes the problem.