(no subject)

Dear all,

I want to simulate a slab with water.
I didn’t use fix shake for simulating water, should I consider water molecules as rigid molecules? or I can consider them as flexible molecules?

Dear all,

I want to simulate a slab with water.
I didn't use fix shake for simulating water, should I consider water
molecules as rigid molecules? or I can consider them as flexible molecules?

​you have your questions backwards. you have to have chosen a specific
model to simulate your water. that choice will determine, what parameters
you need to use and whether you need to keep your water molecules rigid or
not. otherwise your simulation will be worthless.

axel.

I want to use tip3p water model. Should I use fix shake or not?

Dear all,

I want to simulate a slab with water.
I didn’t use fix shake for simulating water, should I consider water molecules as rigid molecules? or I can consider them as flexible molecules?

​you have your questions backwards. you have to have chosen a specific model to simulate your water. that choice will determine, what parameters you need to use and whether you need to keep your water molecules rigid or not. otherwise your simulation will be worthless.

axel.

I want to use tip3p water model. Should I use fix shake or not?

​this is something that you should be able to figure out by yourself.

axel.​