[gmx-users] Reg:Equilibration

[Anil Mhashal]

 To check ur equilibration, just look at the potential energy and find out
the deviation in the energy if the deviation in the energy is within 10%
then ur equilibration is successful...

On 5 October 2010 14:56, vinothkumar mohanakrishnan <kmvinoth at gmail.com>wrote:

> Hi all
>
> Suppose say i have a box of decane molecules and i want to equilibrate. say
> i have all the necessary files to run mdrun. on what basis i say whether my
> equilibration is successful r not after the mdrun. what properties i should
> measure to know whether my equilibration was successful.
>
> Regards
> Vinoth
>
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>



-- 
Anil R.Mhashal
Research fellow
Physical Chemistry Division
National Chemical Laboratory
Pune
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101005/c568d26e/attachment.html>