1 | !**************************************************************
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2 | ! Parallel tempering of Met-Enaphalin on a single CPU
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3 | !
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4 | !
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5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | ! Shura Hayryan, Chin-Ku Hu
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7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | ! Jan H. Meinke, Sandipan Mohanty
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9 | !
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10 | ! **************************************************************
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11 |
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12 | program main
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13 |
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14 | include '../INCL.H'
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15 | include '../INCP.H'
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16 | common/updstats/ncalls(5),nacalls(5)
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17 | character*80 libdir, seqfile, varfile
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18 | character grpn*4,grpc*4
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19 | logical bgsposs,newsta
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20 | integer switch
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21 |
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22 | ! =================================================== Energy setup
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23 |
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24 | ! Directory for SMMP libraries
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25 | ! Change the following directory path to where you want to put SMMP
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26 | ! libraries of residues.
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27 | libdir='../SMMP/'
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28 |
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29 | ! The switch in the following line is now not used.
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30 | flex=.false. ! .true. for Flex / .false. for ECEPP
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31 |
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32 | ! Choose energy type with the following switch instead ...
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33 | ientyp = 0
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34 | ! 0 => ECEPP2 or ECEPP3 depending on the value of sh2
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35 | ! 1 => FLEX
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36 | ! 2 => Lund force field
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37 | ! 3 => ECEPP with Abagyan corrections
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38 | !
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39 |
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40 | sh2=.false. ! .true. for ECEPP/2; .false. for ECEPP3
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41 | epsd=.false. ! .true. for distance-dependent dielectric
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42 | ! permittivity
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43 |
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44 | itysol= 1 ! 0: vacuum
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45 | ! >0: numerical solvent energy
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46 | ! <0: analytical solvent energy & gradients
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47 |
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48 | call init_energy(libdir)
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49 |
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50 | ! ================================================= Structure setup
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51 |
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52 | grpn = 'nh2' ! N-terminal group
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53 | grpc = 'cooh'! C-terminal group
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54 |
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55 | iabin = 1 ! =0: read from PDB-file
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56 | ! =1: ab Initio from sequence (& variables)
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57 | seqfile='enkefa.seq'
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58 | varfile='enkefa.var'
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59 | ntlml = 0
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60 | write (*,*) 'Solvent: ', itysol
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61 | ! Initialize random number generator.
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62 | call sgrnd(31433)
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63 |
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64 | if (itysol.eq.0.and.ientyp.eq.3) then
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65 | print *,'Can not use Abagyan entropic corrections without '
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66 | print *,'solvent term. '
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67 | stop
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68 | endif
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69 |
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70 | call init_molecule(iabin,grpn,grpc,seqfile,varfile)
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71 | ! Decide if and when to use BGS, and initialize Lund data structures
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72 | bgsprob=0.75 ! Prob for BGS, given that it is possible
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73 | ! upchswitch= 0 => No BGS 1 => BGS with probability bgsprob
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74 | ! 2 => temperature dependent choice
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75 | upchswitch=1
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76 | rndord=.true.
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77 | call init_lund
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78 | if (ientyp.eq.2) call init_lundff
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79 | if (ientyp.eq.3) call init_abgn
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80 |
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81 |
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82 | ! ======================================== Add your task down here
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83 | num_rep = 5
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84 | nequi = 100
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85 | nsweep = 10000
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86 | nmes = 10
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87 | newsta = .true.
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88 | switch = 1
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89 | ! parallel tempering on a single CPU
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90 | eol = energy()
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91 | write (*,*) "Energy before randomization:", eol
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92 | call partem_s(num_rep, nequi, nsweep, nmes, nmes, newsta, switch)
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93 | eol = energy()
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94 | write (*,*) "Final energy:", eol
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95 |
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96 | ! ======================================== End of main
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97 | end
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