Dear Lammps users ,
I have mobile and rigid groups in my system .
I use shake for mobile group and fix setforce 0.0 0.0 0.0 command for rigid ones .
When I start with NVT ( because of fix setforce and fix shake ) I can’t control the temperature at special amount and it drops to around 100 K very soon .
It means velocity components of these two groups along bonds or angles are eliminated .
Now If I want to keep systems temperature at special amount with NVT , what I have to do ?!
Best,
Saeed.
Dear Lammps users ,
I have mobile and rigid groups in my system .
I use shake for mobile group and fix setforce 0.0 0.0 0.0 command for
rigid ones .
no. fix setforce (in combination with zeroed velocities, i assume), does
*not* render a group of atoms "rigid" but rather "immobile". a rigid object
still can have total translation and rotation.
When I start with NVT ( because of fix setforce and fix shake ) I can't
control the temperature at special amount and it drops to around 100 K very
soon .
It means velocity components of these two groups along bonds or angles are
eliminated .
this doesn't make sense.
Now If I want to keep systems temperature at special amount with NVT ,
what I have to do ?!
before asking that question, you first have to make certain, that you are
actually looking at the right temperature. how do you determine it?
my guess is, that you are not looking at the one that is used in the
thermostat.
axel.