[gmx-users] Reg:Equilibration

[vinothkumar mohanakrishnan]

hi anil

i get the potential energy at the end of the mdrun. if i want to calulate
the deviation with what i should compare and calculate the deviation.can you
be more specific.

Regards
Vinoth

On Tue, Oct 5, 2010 at 4:51 PM, Anil Mhashal <anil2000.2008 at gmail.com>wrote:

>  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
>
>
> --
> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20101005/1dc22013/attachment.html>