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.
[Back to Top]
3. RUNNING INSTRUCTION
Copy your standard PDB file (not edited) to
the directory DiSCO-1.2;
in the directory DiSCO-1.2, type
DiSCO
[Back to Top]
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 [Back to Top] |
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
[Back to
Top]
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] |