REMARK Roger Abseher, Mar 1999
REMARK determines solvent accessible surface area (SASA) for individual segids
REMARK SASA is used as criterion for Langevin vs. Newtonian dynamics
REMARK requires heavy atom SASA reference data to be stored in store2
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! initialize fractional solvent accesibility
vector do (store1 = 0) (all)

! determine sasa (result is stored in rmsd (default)):
surface 
	sele= (not hydro and not resn tip3 and segid 0*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 0*)
surface 
	sele= (not hydro and not resn tip3 and segid 1*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 1*)
surface 
	sele= (not hydro and not resn tip3 and segid 2*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 2*)
surface 
	sele= (not hydro and not resn tip3 and segid 3*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 3*)
surface 
	sele= (not hydro and not resn tip3 and segid 4*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 4*)
surface 
	sele= (not hydro and not resn tip3 and segid 5*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 5*)
surface 
	sele= (not hydro and not resn tip3 and segid 6*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 6*)
surface 
	sele= (not hydro and not resn tip3 and segid 7*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 7*)
surface 
	sele= (not hydro and not resn tip3 and segid 8*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 8*)
surface 
	sele= (not hydro and not resn tip3 and segid 9*) 
   	rh2o=1.6 
   	mode access
end
vector do (store1 = rmsd ) (not hydro and not resn tip3 and segid 9*)
 
! assign friction coefficients according to surface
vector do (fbeta = 0) (all)
vector show max (store1) (all)
vector do (store1 = store1 + $result/10) (all)
vector do (fbeta = 5*store1/$result) (not hydro and not resn tip3)
vector do (fbeta = 20) (not hydro and resn tip3)

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