[gmx-users] soft core potential

Erik Lindahl 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?
> 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.

More information about the gromacs.org_gmx-users mailing list