mahmaz71 at gmail.com
Thu Oct 8 08:07:57 CEST 2015
Thank you. I suppose grid can be used without PBC specially when the system
is in vacuum.
There are some parameters in the .mdp file that I haven't defined and I
don't want them to be applied during simulation. However in the mdout.mdp
They are present eg. gen-seed, emtol, ewald-rtol,.... Do they play a role
in the simulation?
On Mon, Oct 5, 2015 at 2:26 PM, mah maz <mahmaz71 at gmail.com> wrote:
> Hi Mark,
> Thanks. It seems the default is pbc =xyz. But my question is if I don't
> use PBC, can I use grid, or grid is only meaningful when PBC is defined?
> On Mon, Oct 5, 2015 at 11:07 AM, mah maz <mahmaz71 at gmail.com> wrote:
>> Dear users,
>> If I dont define pbc=no, what is the default type for gromacs? Is it
>> right if I dont use pbc=no in my system while using grid for ns-type?
>> thank you.
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