[gmx-users] Lennard-Jones 9-6 potential problems

Mark Abraham Mark.Abraham at anu.edu.au
Wed May 27 08:20:23 CEST 2009

zhangjianguo2002 wrote:
>    Firstly, thanks Berk and David van der Spoel for your replies. Maybe 
> I have not explain my problems clearly, there is only one type of 
> particle,namely one full-atom benzene molecule is replaced by one 
> coarse-grained benzene particle,so there in no non-bonded interactions 
> between different types and comb-rule may not work.
> in the [ defaults ] section of the ITP file, the defaults power for the 
> repulsion term is 12, if I change it to 9, is that enough  if I want to 
> use LJ-9-6 potential? is there still anything needed to be changed?

The text on manual page 112 says this works, but table 5.3 on page 106 
doesn't mention it. One or the other needs updating.


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