[gmx-users] Table Functions
Mark.Abraham at anu.edu.au
Wed Jul 1 10:16:01 CEST 2009
Devin Averett wrote:
> I am trying to add an extra repulsive potential for neighboring hydroxyl
> groups on a carbon chain and have heard that this can be done using
> table functions. Is there a good resource on how to create these table
> function files or even someplace where I could get an example of them?
That's upside-down. You can add an extra potential in the topology. If
you need a functional form you might choose to add a table potential.
Either way, you'll need to know chapter 5 in the manual, and some other
sections for table potentials.
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