[gmx-users] non-bonded function type problem

薛正扬 xzywrzy at hotmail.com
Fri Mar 25 09:58:27 CET 2016

Dear Gromacs user

    Hi, I am trying to add some Buckingham Potential
parameters in the amber99sb force field for accuracy. The default
non-bonded function type of amber99sb force field is Lennard-Jones potential as
you know. 


found something in the error pages of Gromacs.org 



    The [defaults] directive
should only be appearing at the top of your .top file where you
choose the force field. If you are
trying to mix two force fields, then
you are asking for trouble. 


I use two different non-bonded function types at the same time? What should I
do if I have to use Buckingham potential in amber99sb force field.


Thanks for your help!

Zhengyang Xue 		 	   		  

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