[AMBER] QM/MM in amber, PME when qm_theory='extern'

From: Aixiao Li <li.ibpc.fr>
Date: Fri, 3 Oct 2014 15:57:28 +0200 (CEST)

  I am currently doing QM/MM calculations with Amber14, with ORCA as external QM code. And I realized that Amber interface doesn't support the PME calculations by now with external QM codes. So what method instead could be implied for the long rang electrostatic effect? Is the reaction field application possible?

thanks you very much

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Received on Fri Oct 03 2014 - 07:30:04 PDT
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