[gmx-developers] PBC and COM

[Mark Abraham]

Hi,

What is sacred about the (imaginary) box? That is, are you trying to do
something you that you actually need to do?

Mark


On Thu, Jan 9, 2014 at 11:21 AM, Jheng Wei Li <lijhengwei at gmail.com> wrote:

> Hello, all
> I am trying to do some modification for minimize.c in gromacs 4.6.3.
>
>   The problem is when I'm doing the minimization, because of PBC,
> particles will come through the wall and reenter from the other side!
>   Instead of going through the wall and reenter from the other side,
> I want to move the center of mass to keep the system inside the box.
>  In that case, I need to know what is the function for gromacs to
> move the particles between walls, so I could turn it down.
>
>  Thanks for any tips!
> JhnegWei Li
>
>
>
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