[RMCProfile-users] [EXTERNAL] Re: swap on RMCProfile

[Kazutaka IKEDA]

Dear Yuanpeng,

I am grateful for your help resolving the problem.
In fact, the correct keywords (SWAP_ATOMS and SWAP_PROBABILITY), copied from the manual, were used in the .dat file.
The cause was that elements that should have been designated by numbers were indicated by element symbol.

Regards,
Kazutaka

On 2021/12/15 23:24, Zhang, Yuanpeng via rmcprofile-users wrote:
> Hi Kazutaka,
> 
> I think Nick has answered your question - I guess you may copy those keywords from PDF document and in most cases, such copying would miss the `_` character. So, you may want to pay attention to that.
> 
> Also, concerning swapping of atoms, you can check out the manual for simultaneously swapping in between multiple pairs of atoms. The keyword is `SWAP_MULTI ::` and you can find more details in the manual (https://rmcprofile.pages.ornl.gov/nav_pages/manual/).
> 
> Cheers,
> Yuanpeng
>