AMBER: Employing SCC-DFTB with a periodic boundary condtion

From: 한재범 <hanjb77.naver.com>
Date: Thu, 26 Apr 2007 15:48:58 +0900

Dear all users.

I was going to use SCC-DFTB for QM/MM simulation, but I wonder if I can use the method with a periodic boundary condition. The manual says SCC-DFTB implementation does not support Ewald summation, so I used qm_ewald=0 in the &amp;qmmm namelist. However, if I use NTB=1 in the &amp;cntrl namelist for a periodic boundary condition, PME is always on. Then, can my simulation work properly without any problems?

Thanks

Jaebeom.

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Received on Sun Apr 29 2007 - 06:07:17 PDT
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