[gmx-users] soft core potential
ichorny at maxwell.compbio.ucsf.edu
Mon Oct 6 22:13:01 CEST 2003
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.
On Mon, 2003-10-06 at 12:48, Erik Lindahl wrote:
> 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.
> 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
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