| 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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