[AMBER] Calculated dipole moment in AMBER

From: Xiaocong Wang <wangxiaocong.outlook.com>
Date: Wed, 2 Jan 2019 15:22:25 +0000

Dear all,
I used cpptraj to calculate the dipole moment for a sugar. But, the value is very different from that calculated in QM.
Codes are as follows:

trajin sugar.rst7
vector v1 :1-2 dipole out sugar_dipole.txt

I read one post, which says the unit for dipole moment calculated from AMBER cpptraj is not Debye(D). And, the code for calculating dipole moment may be out-dated.
Can I get some help on this issue?
Thank you very much!

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Received on Wed Jan 02 2019 - 07:30:02 PST
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