IRL2 / IRL2/nanover-server-py

Incorrect mass-weighting for centre-of-mass (COM) force

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#549 1 comment 0 reactions 2 assignees Claimed by @ludovicaisa View on GitHub
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Description

In our documentation we currently state the following:

Image

This form of mass-weighting is dimensionally inconsistent: we equate forces (and hence energies) to mass * forces (and hence mass * energies) when we opt to mass-weight the COM force, rather than correctly re-weight the forces:

- Incorrect mass-weighting: $\mathbf{F}_{i} = \frac{s_{i} m_{i}}{N}\mathbf{F}_{\mathrm{COM}}$, $E = \frac{\sum_{i} m_{i}}{N} E_{\mathrm{COM}}$

Image

- Correct mass-weighting: $\mathbf{F}_{i} = \frac{s_{i} m_{i}}{\sum_{j} m_{j}}\mathbf{F}_{\mathrm{COM}}$, $E = E_{\mathrm{COM}}$

Image

We should address this. Thanks to @ludovicaisa for realising there was an inconsistency here and helping to figure out what was going on!

Things to do to address this issue:
- [ ] Fix the code in NanoVer Server
- [ ] Make sure the docs are consistent

These changes should also not affect the way that the non-mass-weighted COM force works.

Contributor guide

Open the contributing guide

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