[gmx-users] combination for LJ
主月 :)
jiqing at iccas.ac.cn
Tue Dec 27 10:03:33 CET 2005
Hi:
In ffgmxnb.itp, there are
CH2 6 14.02700 0.000 A 0.90975E-02 0.35333E-04 in [ atomtypes ]
and CH2 CH2 1 0.90975E-02 0.35333E-04 in [ nonbond_params ]
also it used with combination.
All above confused me because since the GMX used combination,then nonbond_params be gotten from combine, why there is also
CH2 CH2 1 0.90975E-02 0.35333E-04 in [ nonbond_params ]. Of course they are same here, but if no which one will be really used in computing.
Thanks
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