DiSCO 1.2 Manual


  1. System Requirements
  2. Installation
  3. Running Instructions
  4. Program Files
  5. Input Files and Parameters
  6. Output Files

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1. SYSTEM REQUIREMENTS

SGI IRIX IP22 or higher (type "hinv" to check)    [Back to Top]


2. INSTALLATION

    tar -xvf DiSCO-1.2.tar  
(A new directory DiSCO-1.2 will be produced.)

--- If you already have QNIFFT:
Copy the executable file qnifft to the directory DiSCO-1.2

--- If you do not have QNIFFT:
Download from Pyle Lab.


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3. RUNNING INSTRUCTION

Copy your standard PDB file (not edited) to the directory DiSCO-1.2;
in the directory DiSCO-1.2, type
    DiSCO

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4. PROGRAM FILES

Name Type Unit Comment
DiSCO executable / DiSCO engine
qnifft executable / QNIFFT engine
default.mod.siz ascii [A] * atom radii for qnifft
amber.1995.crg ascii [e] * atom charges for qnifft (amino acids and DNA only, from 1995 AMBER force field)
qnifft.prm ascii / parameters for qnifft
viewcross.m ascii / MATLAB program to visualize cross.d
* Atom radii file and atom charges file can be produced by AMBER or CHARMM for your system.
[A] = Angstrom, [e] = elementary charge   
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5. INPUT FILES AND PARAMETERS

macromolecule's PDB file
1. absolute temperature T [K]
2. monovalent salt concentration Cs [M]
3. minimization distance d [Angstrom]
4. amount of models (with different N)
5. maximal / minimal number of discrete surface charges N
6. output directory   

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6. OUTPUT FILES

Name Type Unit Comment
OUTPUT.d ascii / summary of results.
model0x.d
(x=1, 2 ...)
ascii [A] coordinates of discrete surface charges
model0x_pdb.d
(x = 1, 2...)
ascii / coordinates of discrete surface charges in PDB format
(visualizable with Rasmol or insightII)
model0x_q.d
(x = 1, 2...)
ascii [e] optimal values of discrete surface charges
viewcross.m ascii / MATLAB program to visualize "cross.d"
cross.d ascii / potential map at the cross section in the middle of Z axis
(visualizable with viewcross.m)
INPUT.d ascii / user's input
prm_cou.d ascii / parameters for qnifft - coulombic
prm_foc.d ascii / parameters for qnifft - focussing
coordinates.d ascii [A] coordinates of macromolecule
surfaceatoms.d ascii [A] coordinates of model's surface points
surflo.d ascii [A] distances from model's surface points to model's center
qnifft_cou.d ascii / procedure of qnifft - coulombic
qnifft_foc.d ascii / procedure of qnifft - focussing
phimap.d binary [kT/e] potential map from qnifft
decmap.d binary / dielectric map from qnifft
efield.d ascii [kT/e/A] electric field from phimap.d
vpe.d ascii [A] electric field in minimization space
[A] = Angstrom, [e] = elementary charge, [k] = Boltzmann constant, [T] = absolute temperature of system    [Back to Top]