1 | !**************************************************************
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2 | ! Calculate weights for a multicanonical simulation
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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 |
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13 | program multicanonical_main
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14 |
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15 | use multicanonical
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16 |
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17 | include "../INCL.H"
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18 |
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19 |
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20 | !! Storage space for force-field library paths, seuence-file name, and variable-file name
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21 | character*80 libdir, seqfile, varfile
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22 | !! Storage space for end groups
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23 | character grpn*4,grpc*4
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24 | integer nsweeps, nup, kmin, kmax
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25 | double precision temp, binWidth
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26 | logical l_iter
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27 |
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28 | ! =================================================== Energy setup
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29 |
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30 | ! Directory for SMMP libraries
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31 | ! Change the following directory path to where you want to put SMMP
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32 | ! libraries of residues.
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33 | libdir='../SMMP/'
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34 |
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35 | !! Choose energy type with the following switch
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36 | ! 0 => ECEPP2 or ECEPP3 depending on the value of sh2
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37 | ! 1 => FLEX
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38 | ! 2 => Lund force field
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39 | ! 3 => ECEPP with Abagyan corrections
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40 | !
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41 | ientyp = 0
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42 |
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43 | sh2=.false. ! .true. for ECEPP/2; .false. for ECEPP3
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44 | epsd=.false. ! .true. for distance-dependent dielectric
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45 | ! permittivity
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46 |
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47 | itysol= 0 ! 0: vacuum
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48 | ! >0: numerical solvent energy
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49 | ! <0: analytical solvent energy & gradients
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50 |
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51 | call init_energy(libdir)
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52 |
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53 | ! ================================================= Structure setup
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54 |
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55 | grpn = 'nh2' ! N-terminal group
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56 | grpc = 'cooh'! C-terminal group
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57 |
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58 | iabin = 1 ! =0: read from PDB-file
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59 | ! =1: ab Initio from sequence (& variables)
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60 | seqfile='enkefa.seq'
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61 | ! varfile='EXAMPLES/enkefa.var'
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62 | varfile = ' '
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63 | ntlml = 0
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64 |
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65 | call init_molecule(iabin,grpn,grpc,seqfile,varfile)
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66 |
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67 | seed = 52428
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68 | call sgrnd(seed)
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69 | upchswitch= 0 !Turn off biased Gaussian step
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70 |
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71 | nsweeps = 100000
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72 | nup = 5000
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73 | kmin = -12
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74 | kmax = 20
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75 | binWidth = 1.0
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76 | l_iter = .false.
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77 | temp=1000.0
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78 |
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79 | call mulcan_par(nsweeps, nup, temp, kmin, kmax, binWidth, l_iter)
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80 | ! Uncomment the following three lines to perform a multi canonical simulation with
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81 | ! the parameters stored in muca.d
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82 | ! nmes = 1000
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83 | ! call mulcan_sim(nmes, nsweeps, nmes, nup, kmin, kmax, binWidth,
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84 | ! & l_iter)
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85 | end program multicanonical_main
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86 |
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