[lammps-users] Depositing molecules one by one and assigning atoms to groups

Dear mailing list users:
I find myself with some perplexities as how to achieve the following:
depositing molecules one by one with the stipulation that part of that molecule is a rigid body.
That would mean that every time a molecule is deposited the rigid part and the non rigid part should be assigned to two different groups, one for fix rigid and one for fix nvt.
Is there a way to do this with fix deposit or should I use create_atom to create a single molecule at a time inside a loop where I manually update the groups and fixes?
Thanks,

Mattia Siviero

Dear mailing list users:
I find myself with some perplexities as how to achieve the following:
depositing molecules one by one with the stipulation that part of that molecule is a rigid body.

this has not come up thus far, so there are no provisions for even creating a molecule of that kind.

That would mean that every time a molecule is deposited the rigid part and the non rigid part should be assigned to two different groups, one for fix rigid and one for fix nvt.

the group assignment may be possible to do with dynamic groups, but you would also need to update the rigid fix of the newly added rigid body.

Is there a way to do this with fix deposit or should I use create_atom to create a single molecule at a time inside a loop where I manually update the groups and fixes?

even creating a single molecule will not work because of the issue mentioned above. now a molecule file may contain multiple molecules, but I have no idea whether it is possible to have one of them flexible and the other rigid. be prepared to do some C++ programming/debugging if you want to move forward with this kind of procedure.

axel.