[gmx-users] Position restraints for water during EM

[Tsjerk Wassenaar]

Hi Gregory,

There is no default position restraint during EM. Of course, one wouldn't
expect them to move much and one would expect the local energy minimum to
be rather close to the initial position, if you used an equilibrated water
box to set up the system.

Cheers,

Tsjerk
On Jul 8, 2016 08:38, "Gregory Poon" <gpoon at gsu.edu> wrote:

> Hello all:
>
> I would like to know where it is specified that waters are
> position-restrained during energy minimization.  I can see that there is a
> #ifdef block for restraining the water, but I don't know where it is
> actually called.  The .mdp files I use for EM (which I adapted from
> tutorials) do not make DEFINE statements, and I also don't see any DEFINE
> statements for DPOSRES_WATER in the mdout.mdp file.
>
> Thanks in advance for pointing me in the right direction.
>
> Gregory
>
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