[AMBER] can “NAB: Molecular mechanics and dynamics” do qmmm caculation?

From: 张明焜 <zhangmk69.gmail.com>
Date: Mon, 19 May 2014 16:59:42 +0800

Hello specialists:

I want make a qmmm caculation in “NAB: Molecular mechanics and dynamics”
(AmberTools12 pp.417), I know it can be achieved in sander like below:

  &qmmm

   qmmask=':1-2',

   qmcharge=0,

   qm_theory='PM3',

   qmshake=1,

   qm_ewald=1, qm_pme=1

Can this function be realized in “NAB: Molecular mechanics and dynamics” ?

Thank you for your early reply! 



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ZhangMK
+8623-63063582
Chongqing Institute of Green and Intelligent Technology of Chinese Academy
Sciences.
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Received on Mon May 19 2014 - 02:30:03 PDT
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