50 5 1 0 20000 600.0 1 1 0 1 1 2 10 991454 68988 298.0 80.0 1.0 10 100.0 3.0 10.5 10 4.806 0.224 0.2 99.4 -0.06 2 0.20 0.05 1 10 1 1000 1 100 -3 1 0 1. SIZE: n nc 2. TRAJECTORY: initial nbegin nfinal dtime 3. SHAPE: icircular iclose iknot iele 4. ALGORITHM: ihydro ibd nupdate 5. RANDOM SEEDS: rand1 rand2 6. CONSTANT: temp d visco statbl ss1 cg phi0 7. PARAMETERS: subseg bendc beadr concen charge superdensity 8. EXCLUDED VOLUME: interval ddna drmin 9. OUTPUT: np108,n108,np129,n129,npbranch,nbranch,np600,neuler,njuxta c-------------------------------------------------------------------- c1.SIZE c c n - number of beads c nc - subcharges (recommend 5 for 0.1M and subseg=10) c-------------------------------------------------------------------- c2. TRAJECTORY: c c initial 1--initial from a circle c 2--read from 'Init_conf' without euler c 3--read from 'Init_conf' with euler data c 4--read from 'Init_conf' with euler data and juxtaposed c information c nbegin 0--from the first conformation c else--continue the trajectories with fort.117 c nfinal the last step number (nbegin..nfinal) c dtime time step (in ps) (recommmend 450 ps) c-------------------------------------------------------------------- c3. SHAPE: c c icircular 1--circular c 0--linear C iclose 1--closed DNA (torsional force) c 0--nicked c iknot if knotting properties need to be checked c 1--check 0--no check c iele 0--no electrostatic interaction c 1--electrostatic interaction c-------------------------------------------------------------------- c4. ALGORITHM: c ihydro 1--hydrodynamics c 0--no hydrodynamics c ibd 2--2 order BD c 1--1st order BD c note: hydrodynamics only have 2nd order version c nupdate the update frequency of hydrodynamics tensor c (recommend 10) c-------------------------------------------------------------------- c5. RANDOM SEEDS: c rand1,rand2 c two integers between 1 and 2147483398 c-------------------------------------------------------------------- c6. CONSTANT: c temp temparature (in K) (recommmend 298.0) c d dielectrostatic constant of solution c recommend (78.0 or 80.0) c visco viscosity (1.0 c statbl length of statistical length (10) c ss1 strentching energy (recommmend 100.0 ~100kT) c cg torsional constant (3.00) c phi0 natural torsion of DNA (10.5 bp/turn) c-------------------------------------------------------------------- c 7. PARAMETERS: c c subseg segments in a statistical length (10~20) c bendc bending constant (correlated with subseg) c (subseg=10 bendc=4.806 subseg=20 bendc=9.820) c beadr hydrodynamic radius c (0.178 while subseg=20) c concen concentration of monoions (0-0.2M) c charge (e/10nm) c concen 0.01 0.02 0.05 0.1 0.2 0.5 1.0 c charge 24.3 29.6 41.5 60.8 99.4 262 788 c superdensity 0 -- -0.06 c-------------------------------------------------------------------- c8. EXCLUDED VOLUME: c c interval exclude the electro interaction from i and i+intel-1 c segments (inteval >=1) c actually using (intel=inteval/r0) c ddna drmin parameters for artificial potential 1 c usually set ddna=0.22 (the range of wall) c drmin is artificial pushing (0.05~0.25) c-------------------------------------------------------------------- c9. OUTPUT: c c np108,n108 --np108=1 output writhe number every c nwrithe steps (gyration) c np129,n129 --np129=1 output config information every c nprint steps c npbranch,nbranch--output the tip positions c c np600 --if pair-distance is interested c np600<0 nothing is interested c np600=0 output th dissociation time c np600=1 output the pair-distance (Init_juxtapair) c np600=2 output the distribution about pair-distance c neuler -- output (f,v,u) or not (recommend 1) c--------------------------------------------------------------------