[gmx-users] LJ parameters
lindahl at stanford.edu
Fri May 24 00:34:13 CEST 2002
Valentin Gogonea wrote:
> Thank you Erik,
> So if there is no parameters in the [nonbond_params] section for an
> A-B type interaction, the parameters from [atomtypes] section will be
> combined to produce A-B type parameters by default?
Yes - all the details are in chapter 5 in the manual, including how to
select a combination rule. You can use the [ defaults ] section to
change combination rule, generation of 1,4 parameters and fudge factors.
(Note that 1,4 parameters are NOT generated by default since there is no
obvious choice how they should be scaled).
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