Re: [AMBER] [External] How to calculate multipole moment?

From: Scott Boesch <>
Date: Wed, 12 Jan 2022 12:57:49 +0000

please ignore previous message
my apologies

> On Jan 10, 2022, at 7:13 PM, 小老鼠 <> wrote:
> Hi everyone!
> I'm using amber QM/MM, in which QM for a benzene molecule and MM for water molecules. And I can run cpptraj to calculate the dipole of benzene with "vector dB dipole out dB.dat :BEZ"(BEZ is a non-standard residue created by me). But I'm confused when I need to calculate multipole moment like quadrupole moment, because it seems like cpptraj do not support that.
> I googled and found that the output file of amber+gaussian contains the information of multipole moment. So do I need to restart my md with amber+gaussian?If must, how to prepare the inputs for the md?And if I could calculate the multipole moment from existing trajectory(which I prefer), how to?
> Any advice is appreciated!
> Best
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Received on Wed Jan 12 2022 - 05:00:03 PST
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