[e40e335] | 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 | program regularization
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| 12 |
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| 13 | include "../INCL.H"
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| 14 | include "../INCP.H"
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| 15 |
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| 16 | !! Storage space for force-field library paths, seuence-file name, and variable-file name
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| 17 | character*80 libdir, seqfile, varfile
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| 18 | !! Storage space for end groups
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| 19 | character grpn*4,grpc*4
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| 20 | integer iter, nsteps
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| 21 | double precision eps
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| 22 |
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| 23 | ! =================================================== Energy setup
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| 24 |
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| 25 | ! Directory for SMMP libraries
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| 26 | ! Change the following directory path to where you want to put SMMP
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| 27 | ! libraries of residues.
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| 28 | libdir='../SMMP/'
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| 29 |
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| 30 | !! Choose energy type with the following switch
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| 31 | ! 0 => ECEPP2 or ECEPP3 depending on the value of sh2
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| 32 | ! 1 => FLEX
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| 33 | ! 2 => Lund force field
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| 34 | ! 3 => ECEPP with Abagyan corrections
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| 35 | !
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| 36 | ientyp = 0
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| 37 |
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| 38 | sh2=.false. ! .true. for ECEPP/2; .false. for ECEPP3
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| 39 | epsd=.false. ! .true. for distance-dependent dielectric
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| 40 | ! permittivity
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| 41 |
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| 42 | itysol= 0 ! 0: vacuum
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| 43 | ! >0: numerical solvent energy
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| 44 | ! <0: analytical solvent energy & gradients
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| 45 |
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| 46 | call init_energy(libdir)
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| 47 |
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| 48 | ! ================================================= Structure setup
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| 49 |
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| 50 | grpn = 'nh2' ! N-terminal group
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| 51 | grpc = 'cooh'! C-terminal group
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| 52 |
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| 53 | iabin = 0 ! =0: read from PDB-file
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| 54 | ! =1: ab Initio from sequence (& variables)
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| 55 | seqfile='1bdd.pdb'
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| 56 | ! varfile='EXAMPLES/enkefa.var'
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| 57 | varfile = ' '
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| 58 | ntlml = 0
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| 59 |
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| 60 | call init_molecule(iabin,grpn,grpc,seqfile,varfile)
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| 61 |
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| 62 | iter = 10
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| 63 | nsteps = 15000
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| 64 | eps = 1.0d-7
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| 65 | nml = 1
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| 66 | call regul(nml, iter, nsteps,eps)
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| 67 |
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| 68 | end program regularization
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| 69 |
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