AMBER Archive (2007)

Subject: RE: AMBER: &dipoles output in QM/MM simulations

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Fri Nov 02 2007 - 12:42:54 CST

Hi Seongeun

> There are differences between the numbers generated by the
> new implementaion
> and those by manual calculations (single precision).
> It seems probably that the differences come from different
> precisions in numbers, but I'm not sure.
>
> If looking into just a few permanent dipole components,
> the output from the new implementation is:
> step 1: 2.897 0.608 3.776
> .....
> step 20: 1.565 1.464 4.246
> .....
>
> and the manual output is:
> step 1: 2.903 0.604 3.781
> .....
> step 20: 1.564 1.463 4.240
> .....

These differences look fine. The differences are all largely in the last
decimal place and would be a function of the fact that the coordinates and
mulliken charges are only printed to 3 decimal places. So this looks good it
looks like it works.

Good luck.

All the best
Ross

/\
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|\oss Walker

| HPC Consultant and Staff Scientist |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
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