[gmx-users] water position restraints

[Mark Abraham]

What's in that .itp? You can only restrain all the waters that have that
moleculetype. See
http://www.gromacs.org/Documentation/How-tos/Position_Restraints


On Sun, Jun 2, 2013 at 9:52 AM, Shima Arasteh
<shima_arasteh2001 at yahoo.com>wrote:

> Dear GMX users,
>
> I' d like to put the position restraints on water oxygen atoms.
> To do so, I made a water_posre.itp file. Then I modified the top file, as
> this, but didn't work:
>
>
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>    1    1       1000       1000       1000
> #include "water_posre.itp"
> #endif
>
>
> Would you please help me here? I don't know how I change the fcx, fcy, and
> fcz. Is it possible to change the fc values 1000 to 100000 in top file by
> just text editing as below:
>
> #ifdef POSRES_WATER
> ; Position restraint for each water oxygen
> [ position_restraints ]
> ;  i funct       fcx        fcy        fcz
>    1    1       100000       100000       100000
> #include "water_posre.itp"
> #endif
>
>
>
>
>
>
> Sincerely,
> Shima
> --
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