[gmx-users] water model

[Mark Abraham]

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 <parvezmh89 at 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
> --
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