Cenfeng Fu wrote:
Hi,
I want to add an extra item to the nonbonded force field to identify the
pi-pi interaction between the heterocycles which may present in
proteins. To implement this, which of the code files should I modify?
Thanks.
This is more a developer question.
How is the interaction defined? You can most likely define virtual sites
on the ring systems, and use a tabulated bonded interaction between
them, In this case you don't have to change any code.
Best regards!
Cenfeng Fu
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