[gmx-users] Tables - two non-bonded interactions

Gareth Tribello gareth.tribello at gmail.com
Tue Mar 22 23:46:06 CET 2011


I think the easiest way to do this is to use multiple tables.  Look at:


There are some details there.


2011/3/22 Vinícius Contessoto <viniciusvgc at yahoo.com.br>:
> hello!
> I trying to simulate a protein with C-alpha model (my protein have only alpha-carbons) . I need two different interatomic interactions.
> 1 - Some interactions in a specific alpha-carbons, using a Lennard Jones  10 -12 potential (i'm determining the pairs in my topology file).
> 2 - All carbons in my system should to interact among themselves with a Buckingham potential ( here is the problem - how can i use this potential for all my atoms and a LJ 10-12 to just a few atoms?)
> I'm using a table for a LJ 10-12 and trying to use a table to Buckingham.
> Thank You!
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