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Published 20 hours ago • verified publisher icon openforcefield

Set PSI4 memory limit

Open sef43 opened this issue 7 months ago • 0 comments

Hello, is it possible to set the psi4 memory limit when running RESP?

Or can it be made possible? Is could be a "memory X GB" in the template: https://github.com/openforcefield/openff-recharge/blob/main/openff/recharge/data/psi4/input.dat

sef43 avatar Jul 03 '24 11:07 sef43