AMBER Archive (2007)

Subject: AMBER: QM/MM simulation with SCC-DFTB

From: ÇÑÀç¹ü (hanjb77_at_naver.com)
Date: Tue Apr 24 2007 - 03:19:25 CDT

Dear Ross!

I'm going to simulate my system with SCC-DFTB, and I know that the parameters are necessary because I tried to do that with CHARMM. I have the parameter from Dr. Elstner, but I want to know how to use them. With CHARMM, I must make a file whose contents are the file names with their paths that are needed for simulation in the same directory where the simulation will be performed. In the case of AMBER, are the method and the parameter files same? If not, I want to know the method.

Thanks
Jaebeom
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