Difference between dynamic_sphere and lennard-jones potential restraints ?
Dear All,
This might be very basic question and also I have read this from the manual https://salilab.org/modeller/9v8/manual/node102.html but still I am curious to know the answer for the following questions:
1.what is the difference between these two restraints in terms (when to use) usage ?
2.Which one do we need to prefer with respect to mutate_model.py?
3.Why dynamic_sphere kept as False in this script https://salilab.org/modeller/wiki/Mutate%20model ?
4.Is it good idea if I use dynamic_sphere in mutate_model.py ?
Thanking you in advance
With Regards Mahesh V
On 12/12/16 5:09 PM, Mahesh Velusamy wrote: > 1.what is the difference between these two restraints in terms (when to > use) usage ?
Soft sphere penalizes interpenetration of two atoms's vdw spheres using a simple harmonic function. Lennard Jones uses the full 6-12 potential. Soft sphere is cheaper since you can use a shorter nonbond cutoff distance, but less accurate because you miss the long range attractive component. You can use whichever one you want - it doesn't make a huge amount of difference.
> 3.Why dynamic_sphere kept as False in this script > https://salilab.org/modeller/wiki/Mutate%20model ?
Because in that script LJ interactions are used instead. You can certainly use dynamic_sphere instead of dynamic_lennard if you like.
Ben Webb, Modeller Caretaker
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Modeller Caretaker