force field

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1

Hello Axel,

I was going over the tutorials for topotools. Can you please tell me the source/citation for the values you have used for force field parameters in say file “in.step2e” in the second tutorial ?

Thank you,

Vivek Ranjan
NC State University
Raleigh, NC

2

Hello Axel,
I was going over the tutorials for topotools. Can you please tell me the
source/citation for the values you have used for force field parameters in
say file "in.step2e" in the second tutorial ?

those are standard OPLS-AA parameters.
you can look up the papers. i know know the
references by heart.

axel.

3

Thanks for your reply. I am new to the force field. Basically, I am interested in a polymer consisting of Carbon, Nitrogen, Sulfur, Hydrogen, Benzene chains. I am looking for a FF parameter for this system. I have not been able to figure out a consistent way (source) where to get these from ? I would appreciate any help in this regard.

Thank you,

Vivek

4

Thanks for your reply. I am new to the force field. Basically, I am
interested in a polymer consisting of Carbon, Nitrogen, Sulfur, Hydrogen,
Benzene chains. I am looking for a FF parameter for this system. I have not
been able to figure out a consistent way (source) where to get these from ?
I would appreciate any help in this regard.

the answer is always the same. study the literature, read textbooks.

axel.