harmonic bond and angle constants for SPC/E water model

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1

Dear all

I am trying to use SPC/E water model for my system. Even though I have found lots of papers about the properties of this water model, I could not find the potential constants which I need for implementation of this model. So now I am asking if someone has the potential constants and even better if someone knows in which paper I can find them (I have not been able to find myself)?

And just out of curiosity, in the same cases, how one should start developing a potential set with the essential properties available (such as charges and bond distances, angle etc.) but without having the potential constants? Is this an error and trial method?
Thanks in advance for any guidance.

Best
Azade

2

SPC,SPC/ are usually rigid models eg. here: doi: 10.1021/jp972582l
The k's of some flexible SPC,SPC/E are here: doi: 10.1021/j100100a042

Regards

M.

3

And you can look at Section howto 6.9 of

the manual.

Steve

4

SPC,SPC/ are usually rigid models eg. here: doi: 10.1021/jp972582l
The k's of some flexible SPC,SPC/E are here: doi: 10.1021/j100100a042

And you can look at Section howto 6.9 of
the manual.

and also (for rigid SPC/E), see:
http://www.moltemplate.org/examples/nanotube+water/spce.lt
(Note: this is a moltemplate file. If you don't use moltemplate, then
just replace the variables like "$atom:H1", "$mol:." "@atom:H",
"$bond:OH1", "@bond:OH", ... with numbers, and copy the text blocks
into the relevant parts of the DATA file and input script you are
using.)

Thanks Micro for posting the flexible water model parameters! (I was
wondering about these.)

Andrew