C... Following COMMON block contains general variables controlling the MC/MCM C... procedure c----------------------------------------------------------------------------- double precision Tcur,Tmin,Tmax,TstepH,TstepC,RanFract, & overlap_cut,e_up,delte integer nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter, & maxrepm,ngen,ntrial,ntherm,nrepm,neneval,nsave,maxoverlap, & nsave_part,max_mcm_it,nsweep,print_mc logical print_stat,print_int common /mcm/ Tcur,Tmin,Tmax,TstepH,TstepC,Rbol,betbol,RanFract, & overlap_cut,e_up,delte, & nstepH,nstepC,maxacc,maxgen,maxtrial,maxtrial_iter,maxrepm, & maxoverlap,ntrial,max_mcm_it, & ngen,ntherm,nrepm,neneval,nsave,nsave_part(max_cg_procs),nsweep, & print_mc,print_stat,print_int c----------------------------------------------------------------------------- C... The meaning of the above variables is as follows: C... Tcur,Tmin,Tmax - Current,minimum and maximum temperature, respectively; C... NstepC,NStepH - Number of cooling and heating steps, respectively; C... TstepH,TstepC - factors by which T is multiplied in order to be C... increased or decreased. C... betbol - Boltzmann's inverse temperature (1/(Rbol*Tcur)); C... Rbol - the gas constant; C... RanFract - the chance that a new conformation will be random-generated; C... maxacc - maximum number of accepted conformations; C... maxgen,ngen - Maximum and current number of generated conformations; C... maxtrial,ntrial - maximum number of trials before temperature is increased C... and current number of trials, respectively; C... maxrepm,nrepm - maximum number of allowed minima repetition and current C... number of minima repetitions, respectively; C... maxoverlap - max. # of overlapping confs generated in a single iteration; C... neneval - number of energy evaluations; C... nsave - number of confs. in the backup array; C... nsweep - the number of macroiterations in generating the distributions. c------------------------------------------------------------------------------ C... Following COMMON block contains variables controlling motion. c------------------------------------------------------------------------------ double precision sumpro_type,sumpro_bond integer koniecl, Nbm,MaxSideMove,nmove,moves(-1:MaxMoveType+1), & moves_acc(-1:MaxMoveType+1),nacc_tot,nacc_part(0:MaxProcs) common /move/ sumpro_type(0:MaxMoveType),sumpro_bond(0:maxres), & koniecl,Nbm,MaxSideMove,nmove,nbond_move(maxres), & nbond_acc(maxres),moves,moves_acc common /accept_stats/ nacc_tot,nacc_part integer nwindow,winstart,winend,winlen common /windows/ nwindow,winstart(maxres),winend(maxres), & winlen(maxres) character*16 MovTypID common /moveID/ MovTypID(-1:MaxMoveType+1) c------------------------------------------------------------------------------ C... koniecl - the number of bonds to be considered "end bonds" subjected to C... end moves; C... Nbm - The maximum length of N-bond segment to be moved; C... MaxSideMove - maximum number of side chains subjected to local moves C... simultaneously; C... nmove - the current number of attempted moves; C... nbond_move(*) array that stores the total numbers of 2-bond,3-bond,... C... moves; C... nendmove - number of endmoves; C... nbackmove - number of backbone moves; C... nsidemove - number of local side chain moves; C... sumpro_type(*) - array that stores the lower and upper boundary of the C... random-number range that determines the type of move C... (N-bond, backbone or side chain); C... sumpro_bond(*) - array that stores the probabilities to perform bond C... moves of consecutive segment length. C... winstart(*) - the starting position of the perturbation window; C... winend(*) - the end position of the perturbation window; C... winlen(*) - length of the perturbation window; C... nwindow - the number of perturbation windows (0 - entire chain).