[AMBER] Use effective core potential in amber QM/MM calculation with Gaussian

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From: Tong Zhu <tongzhu9110.gmail.com>
Date: Wed, 18 Apr 2012 17:46:43 +0800

Dear everyone,

I want to perform a QM/MM simulation, and there is a zinc ion
in my system. To save computational cost, I want to use Stuttgart
ECP/basis set (SDD) for zinc atom, but I don't known to add it when
prepare the amber input files, and have not found this in AMBER 12 manual~~

Any help would be greatly appreciated. Thank you very much ~~

Tong

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Received on Wed Apr 18 2012 - 03:00:04 PDT