AMBER Archive (2007)

Subject: AMBER: Employing SCC-DFTB with a periodic boundary condtion

From: ÇÑÀç¹ü (hanjb77_at_naver.com)
Date: Thu Apr 26 2007 - 01:48:58 CDT

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 &qmmm namelist. However, if I use NTB=1 in the &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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