SPC and SPC/E water model

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1

Dear Friends

For SPC and SPC/E model of water what are the following parameters?
K of OH bond

r0 of OH bond

K of HOH angle

theta of HOH angle

Would you please help me?

Thanks alot for your time and attention.

Best Regards

Saly

2

K of OH bond = 450
r0 of OH bond = 1.0
K of HOH angle = 55
theta of HOH angle = 109.47

fix shake should be used since water is a rigid model, hence spring constants K are regardless.

christopher

3

Dear Friends

For SPC and SPC/E model of water what are the following parameters?
K of OH bond

r0 of OH bond

K of HOH angle

theta of HOH angle

Would you please help me?

are you blind? or are you _that_ lazy?

this is all documented in the LAMMPS documentation
and on top of that only in a gazillion publications.

i don't mind people asking simple questions,
when the answer is not obvious, but i am
irritated (to say the least) if people ask something
that is _this_ easy to find out by themselves.

axel.

4

See section 4.7 8 9 of the manual.

Steve

5

See section 4.7 8 9 of the manual.

Steve