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

Berk Hess gmx3 at hotmail.com
Wed Dec 10 13:53:30 CET 2008


This is indeed a bug.
I fixed it some time ago for the upcoming 4.0.3 release.
If you want to use the loops now, change all these fscal =
to fscal +=


> Date: Wed, 10 Dec 2008 20:46:06 +0800
> From: xuji at home.ipe.ac.cn
> To: gmx-users at gromacs.org
> Subject: [gmx-users] One question in nb_generic.c file of Gromacs-4.0
> 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
>         xuji at home.ipe.ac.cn
>           2008-12-10

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