[e40e335] | 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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