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1 | #!/usr/bin/env python
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2 | # muca.py
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3 | #
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4 | # Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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5 | # Jan H. Meinke, Sandipan Mohanty
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6 | #
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7 | import sys
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8 |
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9 | sys.path.append('../..')
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10 |
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11 | import smmp, universe, protein
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12 |
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13 | smmp.epar_l.flex = 0
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14 | smmp.epar_l.sh2 = 0
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15 | smmp.epar_l.epsd = 0
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16 | smmp.epar_l.ientyp = 0
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17 | smmp.isolty.itysol = 0
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18 | smmp.init_energy('./SMMP/')
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19 | smmp.mol_i.ntlml=0
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20 |
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21 | smmp.sgrnd(31433)
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22 | smmp.updchois.upchswitch = 0
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23 | smmp.updchois.rndord = 0
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24 | smmp.updchois.bgsprob = 0.3
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25 | smmp.init_lund()
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26 |
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27 | p = protein.Protein('../enkefa.seq', '../enkefa.var')
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28 |
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29 | smmp.multicanonical.mulcan_par(100000, 500, 1000, -12, 20, 1.0, 0)
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30 | #smmp.multicanonical.mulcan_sim(100, 100000, 10, 1000, -12, 20, 1.0, 0)
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31 |
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