1 | c **************************************************************
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2 | c This file contains the: main (SINGLE PROCESSOR JOBS ONLY,
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3 | C FOR PARALLEL JOBS USE pmain)
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4 | c
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5 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | c Shura Hayryan, Chin-Ku
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7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | c Jan H. Meinke, Sandipan Mohanty
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9 | c
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10 | C CALLS: init_energy,init_molecule
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11 | C CALLS TASK SUBROUTINE: anneal,canon,elp,minim,mulcan_par,
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12 | c mulcan_sim,partem_s, or regul
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13 | C CAN ALSO CALL MEASUREMENT ROUTINES: cnteny,contacts,helix,hbond,
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14 | C outpdb,outvar,rgyr,
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15 | C rmsinit and rsmdfun,zimmer
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16 | c $Id: main.f 334 2007-08-07 09:23:59Z meinke $
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17 | c **************************************************************
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18 |
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19 | program main
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20 |
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21 | include 'INCL.H'
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22 | include 'INCP.H'
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23 | common/updstats/ncalls(5),nacalls(5)
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24 | character*80 libdir, seqfile, varfile
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25 | character grpn*4,grpc*4
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26 | logical lrand,bgsposs
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27 |
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28 | c =================================================== Energy setup
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29 |
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30 | c Directory for SMMP libraries
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31 | c Change the following directory path to where you want to put SMMP
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32 | c libraries of residues.
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33 | libdir='./SMMP/'
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34 |
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35 | c The switch in the following line is now not used.
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36 | flex=.false. ! .true. for Flex / .false. for ECEPP
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37 |
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38 | c Choose energy type with the following switch instead ...
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39 | ientyp = 0
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40 | c 0 => ECEPP2 or ECEPP3 depending on the value of sh2
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41 | c 1 => FLEX
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42 | c 2 => Lund force field
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43 | c 3 => ECEPP with Abagyan corrections
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44 | c
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45 |
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46 | sh2=.false. ! .true. for ECEPP/2; .false. for ECEPP3
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47 | epsd=.false. ! .true. for distance-dependent dielectric
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48 | ! permittivity
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49 |
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50 | itysol= 0 ! 0: vacuum
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51 | ! >0: numerical solvent energy
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52 | ! <0: analytical solvent energy & gradients
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53 |
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54 | call init_energy(libdir)
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55 |
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56 | c ================================================= Structure setup
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57 |
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58 | grpn = 'nh2' ! N-terminal group
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59 | grpc = 'cooh'! C-terminal group
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60 |
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61 | iabin = 1 ! =0: read from PDB-file
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62 | ! =1: ab Initio from sequence (& variables)
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63 | seqfile='EXAMPLES/enkefa.seq'
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64 | varfile='EXAMPLES/enkefa.var'
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65 | ! varfile = ' '
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66 |
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67 | ntlml = 0
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68 | write (*,*) 'Solvent: ', itysol
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69 | c Initialize random number generator.
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70 | call sgrnd(31433)
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71 |
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72 | if (itysol.eq.0.and.ientyp.eq.3) then
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73 | print *,'Can not use Abagyan entropic corrections without '
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74 | print *,'solvent term. '
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75 | stop
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76 | endif
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77 |
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78 | call init_molecule(iabin,grpn,grpc,seqfile,varfile)
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79 |
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80 | c Decide if and when to use BGS, and initialize Lund data structures
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81 | bgsprob=0.75 ! Prob for BGS, given that it is possible
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82 | c upchswitch= 0 => No BGS 1 => BGS with probability bgsprob
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83 | c 2 => temperature dependent choice
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84 | upchswitch=1
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85 | rndord=.true.
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86 | call init_lund
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87 | if (ientyp.eq.2) call init_lundff
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88 | if (ientyp.eq.3) call init_abgn
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89 |
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90 |
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91 | c ======================================== Add your task down here
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92 |
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93 | imin = 1 ! Quasi-Newton
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94 | maxit = 15000 ! maximum number of iterations in minimization
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95 | eps = 1.0d-7 ! requested precision
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96 | call minim(imin, maxit, eps)
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97 | c To do a canonical Monte Carlo simulation uncomment the lines below
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98 | ! nequi = 100
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99 | ! nsweep = 50000
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100 | ! nmes = 10
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101 | ! temp = 300.0
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102 | ! lrand = .true.
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103 | c Canonical Monte Carlo
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104 | ! call canon(nequi, nsweep, nmes, temp, lrand)
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105 |
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106 | c For simulated annealing uncomment the lines below
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107 | ! tmin = 200.0
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108 | ! tmax = 500.0
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109 | ! call anneal(nequi, nsweep, nmes, tmax, tmin, lrand);
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110 | c ======================================== End of main
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111 | end
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