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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