1 | !**************************************************************
|
---|
2 | ! Minimize the vacuum energy of Met-Enkaphalin using SMMP
|
---|
3 | !
|
---|
4 | !
|
---|
5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
6 | ! Shura Hayryan, Chin-Ku Hu
|
---|
7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
8 | ! Jan H. Meinke, Sandipan Mohanty
|
---|
9 | !
|
---|
10 | ! **************************************************************
|
---|
11 |
|
---|
12 | program main
|
---|
13 |
|
---|
14 | include "../INCL.H"
|
---|
15 |
|
---|
16 | !! Storage space for force-field library paths, seuence-file name, and variable-file name
|
---|
17 | character*80 libdir, seqfile, varfile
|
---|
18 | !! Storage space for end groups
|
---|
19 | character grpn*4,grpc*4
|
---|
20 | integer nequi, nsweeps, nmes
|
---|
21 | double precision tmax, tmin
|
---|
22 | logical lrand
|
---|
23 |
|
---|
24 | ! =================================================== Energy setup
|
---|
25 |
|
---|
26 | ! Directory for SMMP libraries
|
---|
27 | ! Change the following directory path to where you want to put SMMP
|
---|
28 | ! libraries of residues.
|
---|
29 | libdir='../SMMP/'
|
---|
30 |
|
---|
31 | !! Choose energy type with the following switch
|
---|
32 | ! 0 => ECEPP2 or ECEPP3 depending on the value of sh2
|
---|
33 | ! 1 => FLEX
|
---|
34 | ! 2 => Lund force field
|
---|
35 | ! 3 => ECEPP with Abagyan corrections
|
---|
36 | !
|
---|
37 | ientyp = 0
|
---|
38 |
|
---|
39 | sh2=.true. ! .true. for ECEPP/2; .false. for ECEPP3
|
---|
40 | epsd=.false. ! .true. for distance-dependent dielectric
|
---|
41 | ! permittivity
|
---|
42 |
|
---|
43 | itysol= 0 ! 0: vacuum
|
---|
44 | ! >0: numerical solvent energy
|
---|
45 | ! <0: analytical solvent energy & gradients
|
---|
46 |
|
---|
47 | call init_energy(libdir)
|
---|
48 |
|
---|
49 | ! ================================================= Structure setup
|
---|
50 |
|
---|
51 | grpn = 'nh2' ! N-terminal group
|
---|
52 | grpc = 'cooh'! C-terminal group
|
---|
53 |
|
---|
54 | iabin = 1 ! =0: read from PDB-file
|
---|
55 | ! =1: ab Initio from sequence (& variables)
|
---|
56 | seqfile='enkefa.seq'
|
---|
57 | ! varfile='EXAMPLES/enkefa.var'
|
---|
58 | varfile = 'enkefa.ann'
|
---|
59 | ntlml = 0
|
---|
60 |
|
---|
61 | call init_molecule(iabin,grpn,grpc,seqfile,varfile)
|
---|
62 |
|
---|
63 | seed = 81236
|
---|
64 | call sgrnd(seed)
|
---|
65 | upchswitch= 0 !Turn off biased Gaussian step
|
---|
66 | nequi=100
|
---|
67 | nsweeps=100000
|
---|
68 | nmes=1000
|
---|
69 | tmax=1000
|
---|
70 | tmin=100
|
---|
71 | lrand=.true.
|
---|
72 | call anneal(nequi, nsweeps, nmes, tmax, tmin, lrand)
|
---|
73 |
|
---|
74 | end program main
|
---|
75 |
|
---|