Re: [gmx-users] Table Functions

[Mark Abraham]

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.


Mark
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[gmx-users] Table Functions

[Devin Averett]

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?  Thanks.

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