[gmx-users] One question in nb_generic.c file of Gromacs-4.0

xuji xuji at home.ipe.ac.cn
Wed Dec 10 13:46:06 CET 2008

Hi all

Today, I looked into the file nb_generic.c in gmxlib/nonbonded 
directory have one question. 
In line 161 the codes deal with the coulomb force are
>fscal           += vcoul*rinvsq; 
In line 213 the codes deal with the VDW force are
>fscal            = (12.0*Vvdw_rep-6.0*Vvdw_disp)*rinvsq;
The variable fscal is set to 0 in the line 139 every loop before computing. 
So if we have both coulomb and VDW force, the variable fscal would 
only has the value of the VDW force. Is it right?
Can someone have a check with this file?

Appreciate any advice in advance! 
        xuji at home.ipe.ac.cn

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