Hi,

It's completely unnecessary for a normal simulation, but for free-energy
calculations that define two topologies that can have different parameters,
the second state is defined on the same line, after the first.

Mark

On Sun, Oct 16, 2016 at 5:06 PM Parvez Mh <parvezm...@gmail.com> wrote:

> Dear All:
>
> Following is SPC/E water model from gromacs .itp file, Why does there
> length/angle and  force constant twice in each row ?
>
> [ bonds ]
> ; i    j    funct    length    force.c.
> 1    2    1    0.1    345000    0.1     345000
> 1    3    1    0.1    345000    0.1     345000
>
> [ angles ]
> ; i    j    k    funct    angle    force.c.
> 2    1    3    1    109.47    383    109.47    383
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_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-users or
> send a mail to gmx-users-requ...@gromacs.org.
>
-- 
Gromacs Users mailing list

* Please search the archive at 
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_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-users or send a 
mail to gmx-users-requ...@gromacs.org.

Reply via email to