When doing an IbI process conbining with LAMMPS, can I use LJ units in lammps?

[Ran Zhao]

Dear all:

As discussed in VOTCA manual, VOTCA requires all input and output files to be in scaled units. Scaled units are a way of expressing the physical quantities in a dimensionless form.

 

However, my research topic requires using unscaled units, so I must set units to lj in lammps.in files. 

Can I  tell VOTCA to use dimensionless units to calculate potentials and iterate them?

Best, 

Boran Zhao

[Christoph Junghans]

On Tue, Sep 5, 2023 at 8:25 PM Ran Zhao <ranzh...@gmail.com> wrote:
>
> Dear all:
>
> As discussed in VOTCA manual, VOTCA requires all input and output files to be in scaled units. Scaled units are a way of expressing the physical quantities in a dimensionless form.

Sorry, where in the manual does it say that?

>
> However, my research topic requires using unscaled units, so I must set units to lj in lammps.in files.
>
> Can I tell VOTCA to use dimensionless units to calculate potentials and iterate them?

VOTCA thinks it reads AA from the lammps trajectory file and then writes nm.
But of course, you can trick it into reading in any units, you will
just have to scale the output accordingly.

Christoph
>
> Best,
> Boran Zhao
>
> --
> Join us on Slack: https://join.slack.com/t/votca/signup
> ---
> You received this message because you are subscribed to the Google Groups "votca" group.
> To unsubscribe from this group and stop receiving emails from it, send an email to votca+un...@googlegroups.com.
> To view this discussion on the web visit https://groups.google.com/d/msgid/votca/2a200113-616e-45d9-86be-fcea767fca68n%40googlegroups.com.



--
Christoph Junghans
Web: http://www.compphys.de

[Ran Zhao]

Thanks for your kind and helpful reply, I will try further according to your guidance.

Best,

Boran Zhao

[Ran Zhao]

I'm sorry that my expression was not accurate. The first sentence I said did not appear in the manual, but rather as a summary after reading various examples myself. If this has caused you any trouble or misunderstanding, please accept my apologies.

在2023年9月6日星期三 UTC+8 12:28:17<Christoph Junghans> 写道：