[gmx-users] How to fix the atom positions?

[Tsjerk Wassenaar]

Hi Rahul,

It depends how fixed you want. You could make it a freeze group and it will
stay exactly where and the way it is. However, a better idea is to use
position restraints, which will attach each atom to a reference with a
spring constant. For this you have to add a [ position_restraints ] section
in the topology file. I think it's chapter 5 of the manual.

Cheers,

Tsjerk

On 11/26/05, Rahul Karyappa <r.karyappa at ncl.res.in> wrote:
>
> Dear all,
>    I want to fix the atom positions of one of my chain structure. How can
> I do that? Do I need to make any changes in the topology file or any other
> file? Please suggest me the way to do this.
> Thanking you in advance.
>
> Rahul Karyappa
> NCL, Pune
> *****************************************************************
> This email is virus free by TrendMicro Inter Scan Security Suite.
> *****************************************************************
>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>
>


--

Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4
9747AG Groningen, The Netherlands
+31 50 363 4336
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051126/a0a09fe7/attachment.html>