[gmx-users] Table Functions

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jul 1 10:16:01 CEST 2009

Devin Averett wrote:
> Hi-
> 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.


More information about the gromacs.org_gmx-users mailing list