[gmx-users] To deshuffle or not to deshuffle, that is a question.

[Yang Ye]

Deshuffling shall be made before 2), 3) and 4).

On 9/14/2007 11:36 AM, Frankie Montenegro wrote:
> Hi guys,
>
> A stupid question: I got myself confused with this
> shuffling/deshuffling thing, which I
>  shouldn't have been doing with protein in the first place. So this
> are my steps, done
>  on the same 4 nodes, please tell me whether I was supposed to do any
> deshuffling
>  of .trr and .gro files, and following which steps:
> 1)minimization, supplied output .gro to the next step
> 2)equilibration, supplied output .gro to the next step
> 3) NVT run, supplied output .gro and .trr to the next step
> 4) NPT run
>
> A simple YES or NO for each step will suffice.
>
> Thanks,
> Frankie
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
>
>