[gmx-developers] introduce effective potential

[David van der Spoel]

On Fri, 2004-04-23 at 15:26, Nguyen Hoang Phuong wrote:
> >
> > Yes that is correct.
> > But if you have added the userreals to the forcerec, you do
> > not need the inputrec in bondfree.c.
> > The only thing you need to do is copy the values of the
> > userreals from ir to fr in init_forcerec in mdlib/force.c
> >
> 
> Dear Berk,
> 
> I copy as follow (in init_forcerec of mdlib/force.c):
> 
>   fr->userreal1        = ir->userreal1;
>   fr->userreal2        = ir->userreal2;
>   fr->userint1         = ir->userint1;
>   fr->userint1         = ir->userint1;
> 
> and in the dopdihs of gmxlib/bondfree.c I did:
> 
> qq = fr->userreal1;
> 
> printf("test here %lf\n",qq);
> 
> Does it mean that the userreal1 is passed to qq in dopdihs now?
> 
> If that is the case, why I didn't see the value qq when I run gromacs?
> 
do you have dihedrals in your system?


> Thank you very much for your help.
> 
> Phuong
> 
> 
> > We will probably also add this in the next release.
> >
> > Berk.
> >
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> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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