[gmx-users] soft core potential
lindahl at csb.stanford.edu
Mon Oct 6 21:51:01 CEST 2003
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?
> On Thu, 2003-10-02 at 10:11, Ilya Chorny wrote:
>> 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
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