[gmx-developers] PBC and COM

Mark Abraham mark.j.abraham at gmail.com
Thu Jan 9 11:59:28 CET 2014


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


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
> --
> Gromacs Developers mailing list
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before
> posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developersor send a mail to
> gmx-developers-request at gromacs.org.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20140109/fc0acda9/attachment.html>

More information about the gromacs.org_gmx-developers mailing list