what you are asking below are not really LAMMPS questions but questions about how to do research with MD. there are a lot of things not done properly, but i don’t have the time fill in for your adviser. just to give you a list of obvious issues:
- you claim wanting to use the SPC/E water model, but that is a rigid model, yet i see no fix enforcing rigidity
- have you checked, whether your choice of time step is suitable for your system. my guess would be that it is not
- have you checked, whether your system can reproduce the desired temperature without the added force for a flow?
No. it can not.
In fact i used fix shake o rigid the SPC/E water model and i checked for different time steps.
thanks in advanc.
what you are asking below are not really LAMMPS questions but questions about how to do research with MD. there are a lot of things not done properly, but i don’t have the time fill in for your adviser. just to give you a list of obvious issues:
- you claim wanting to use the SPC/E water model, but that is a rigid model, yet i see no fix enforcing rigidity
- have you checked, whether your choice of time step is suitable for your system. my guess would be that it is not
- have you checked, whether your system can reproduce the desired temperature without the added force for a flow?
No. it can not.
In fact i used fix shake o rigid the SPC/E water model and i checked for different time steps.
thanks in advanc.
what you are asking below are not really LAMMPS questions but questions about how to do research with MD. there are a lot of things not done properly, but i don’t have the time fill in for your adviser. just to give you a list of obvious issues:
- you claim wanting to use the SPC/E water model, but that is a rigid model, yet i see no fix enforcing rigidity
- have you checked, whether your choice of time step is suitable for your system. my guess would be that it is not
- have you checked, whether your system can reproduce the desired temperature without the added force for a flow?
- there is no equilibration
- obviously, you need to adjust the added force to reach a dynamic equilibrium. have you tried other, smaller forces
- obviously, you have not read the documentation (or literature, or textbooks) well enough to have found the slab option, which requires your system to be oriented differently, but specifically introduces a 1-d poisson solver to decouple coulomb interactions between periodic images.
… and this is just from a quick glance. all of these are issues intrinsic to MD simulations and that you should be tutored in this by your adviser or some competent collaborator. nobody here has the time to give you personal lessons via e-mails (which also is hugely inefficient and time consuming compared to personal tutoring).
axel.