[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 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051227/81f4578e/attachment.html>


More information about the gromacs.org_gmx-users mailing list