gfortran updated
I tested this and compiled curves+ (/usr/local/curves+)
if you need, you should be able to compile it yourself
Let me know if you have any problems.
Thanks,
—Scott
> On Jan 10, 2022, at 7:13 PM, 小老鼠 <haozhouxiao.qq.com> 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 - 05:00:02 PST
