32 Number of files. shake.lis coord_300K.lis 1excl.lis 2excl.lis 3excl.lis 4excl.lis 14excl.lis m1excl.lis m2excl.lis m3excl.lis m4excl.lis bondlist.lis anglist.lis dihelist.lis imprlist.lis vdw.lis 14vdw.lis bondpara.lis angpara.lis dihepara.lis imprpara.lis hbtrlist.lis hbacclis.lis hbdonlis.lis hbahmat.lis hbbhmat.lis hbhtype.lis load.lis typlist.lis units.lis flooding.lis restart.lis 2 Requested number of nodes. 568 Number of atoms. 100 Freq. of analysis printout; next line is atom selection string: A* 10 Frequency of writing restart file every analysis step! 0 Frequency of system call every analysis step. ego2crd.sh -1 Frequency of energy printout. 10000000 Number of integration steps. 1e-15 Integration time step in seconds. 5 Order of exclusion list. FALSE Switch for Minimisation. 1 Friction factor (1.0=>no friction, 0.0=>no motion). 0.08 Maximum position movement per integration step. FALSE Switch for Equilibration. 300 Target temperature in Kelvin. 1e-13 Coupling time constant in s. 8 Number of distance classes. 6.000000 0 9.500000 6 15.000000 4 24.000000 4 38.000000 4 60.000000 4 96.000000 4 0 Used type of cluster algorithm (0 is default). -2 Number of hierarchy levels. -17 Number of branches on last level. 500 Frequency of reclustering. out/ Path for output data. 0.4 for special 1-4 electrostatic damping. FALSE Switch for stochastic boundary. FALSE Switch for harmonic restraints. TRUE Switch for SHAKE on hydrogens (Only bond length). 0.000000 0.000000 x- and x+ SBound-planes. 0.000000 0.000000 y- and y+ SBound-planes. 0.000000 0.000000 z- and z+ SBound-planes. 0.000000 0.000000 0.000000 Center of spheric SBound (x,y,z). 0.000000 Radius of spheric SBound. 0.000000 Curvature of SBOUND edges. 0.000000 Additional stochastic boundary thickness. 0.000000 Maximum friction coefficient. FALSE Switch for using flooding. FALSE Switch for using transl/rotation correction. 1 Flooding energy in kT. 300 Flooding temperature in Kelvin. END 0 DEBUG: 1 == compare with exact forces 0 DEBUG: only should be used by a developer !*** Here starts the third section, the free format section. TOTAL A1-20 DIHE A1-20