Recipe: Rav3n_pl Simple Idealize v1

created by Rav3n_pl

Profile

• Name: Rav3n_pl Simple Idealize v1
• ID: 100680
• Shared with: Public
• Parent: None
• Children: None
• Created on: February 20, 2015 at 10:24 AM UTC
• Updated on: February 20, 2015 at 10:24 AM UTC
• Description:

  Idealize pair of segments then wiggle.

Code

--[[
Simple Idealize v1
Script is idealizing pair of segments then wiggle
]]--
sgc=structure.GetCount()
p=print
score=current.GetEnergyScore

for i=1,sgc-1 do
    p(i.." of "..sgc.." score: "..score())
    selection.DeselectAll()
    selection.SelectRange(i,i+1)
    structure.IdealizeSelected()
    selection.SelectAll()
    structure.WiggleAll(2)
end

Comments

[Rav3n_pl]

In most cases when we idealize peptide bonds on large scale protein blow up or implode.
This simple walker is idealizing only 2 segments at once and wiggle, so risk of failure is minimized.
Script is NOT using any saves or anything, it is also not changing clashing importance settings - you can use it in low or full CI.
Code:

gist.github.com

https://gist.github.com/Rav3nPL/74133aa5fad21913a675

idelize v1

--[[
Simple Idealize v1
Script is idealizing pair of segments then wiggle
]]--
sgc=structure.GetCount()
p=print
score=current.GetEnergyScore

for i=1,sgc-1 do
    p(i.." of "..sgc.." score: "..score())

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