AMBER Archive (2007)

Subject: AMBER: printcharges option when using QM/MM simulation

From: ÇÑÀç¹ü (hanjb77_at_naver.com)
Date: Wed Apr 18 2007 - 01:41:33 CDT

Hello!

I use QM/MM method with AMBER9 for my simulation. In order to calculate the dipole moment, I used printcharges=1 option to write the charges of the atoms of my molecule. I used nstlim=200000 and ntpr=4 in order to get 50000 sets of charges. However, sander does not calculate the charges at the 200000th step, so I obtained 49999 sets. How can I get the set of charges of the fianl step?

Thanks
Jaebeom

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