[gmx-users] soft core potential

[Ilya Chorny]

I don't understand. I'm am only interested in what happens to the
softcore distortion if C6 = 0. In  this case is sigma^6 = sc_sigma^6.

Thanks

Ilya



On Mon, 2003-10-06 at 12:48, Erik Lindahl wrote:
> Hi,
> 
> The softcore sigma value is used for the softcore distortion/scaling of 
> the potential, not the actual interaction.
> 
> If both c6 & c12 are positive, it is calculated from sigma^6=c12/c6, 
> otherwise the default value is used.
> 
> 
> Hence, If you have c6=0 for a particular interaction, the dispersion 
> part will be zero no matter what the sc_sigma value is.
> 
> Cheers,
> 
> Erik
> 
> 
> On Monday, October 6, 2003, at 12:14 PM, Ilya Chorny wrote:
> 
> > Hi I was wondering if anybody has an answer to my question?
> >
> > Ilya
> >
> > On Thu, 2003-10-02 at 10:11, Ilya Chorny wrote:
> >> Hello
> >>
> >> In the manual it says that by default sc_sigma = .3 nm.
> >> What C6 value does this correspond to. More specifically I have C6 set
> >> to 0.0. What will gromacs use as the C6 value in the soft core
> >> potential.
> >>
> >> Thanks
> >>
> >> Ilya
> >
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.