[gmx-users] soft core potential

[Erik Lindahl]

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
>
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