1 ********************************************************************************
2 * Settings for the program of united-residue peptide simulation in real space *
4 * ------- As of 6/23/01 ----------- *
6 ********************************************************************************
7 c implicit real*8 (a-h,o-z)
8 C Max. number of processors.
9 c parameter (maxprocs=128)
10 C Max. number of fine-grain processors
11 c parameter (max_fg_procs=maxprocs)
12 C Max. number of coarse-grain processors
13 c parameter (max_cg_procs=maxprocs)
14 C Max. number of AA residues
16 c parameter (maxres=250)
17 c parameter (maxres=150)
19 C Appr. max. number of interaction sites
21 parameter (maxres2=2*maxres)
22 c Max. number of chains
24 parameter (maxchain=4)
25 C Max. numeber of permutations
26 integer maxsym,maxperm
27 parameter (maxsym=maxchain)
28 parameter (maxperm=24)
29 C Max. number of variables
31 c parameter (maxvar=4*maxres)
32 parameter (maxvar=1500)
33 C Max. number of groups of interactions that a given SC is involved in
35 parameter (maxint_gr=2)
36 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
39 parameter (maxdim=(maxres-1)*(maxres-2)/2)
40 C Max. number of SC contacts
42 parameter (maxcont=12*maxres)
43 C Max. number of contacts per residue
45 parameter (maxconts=maxres)
46 C Number of AA types (at present only natural AA's will be handled
48 parameter (ntyp=24,ntyp1=ntyp+1)
50 parameter (nntyp=ntyp*(ntyp+1)/2)
51 C Max. number of adjustable torsional contributions
53 parameter (maxtor_var=600)
54 C Max. number of adjustable angle parameter
56 parameter (maxang_var=240)
57 C Max. number of types of dihedral angles & multiplicity of torsional barriers
58 C and the number of terms in double torsionals
59 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
61 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
62 parameter (maxtor_kcc=6,maxval_kcc=6)
63 c Max number of new valence-angle (only) terms
65 parameter (maxang_kcc=36)
66 c Max number of torsional terms in SCCOR
68 parameter (maxterm_sccor=6)
69 C Max. number of residue types and parameters in expressions for
70 C virtual-bond angle bending potentials
71 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
72 & maxsingle,maxdouble,mmaxtheterm
73 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
74 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
75 & mmaxtheterm=maxtheterm)
76 C Max. number of lobes in SC distribution
79 C Max. number of S-S bridges
82 C Max. number of dihedral angle constraints
84 parameter (maxdih_constr=maxres)
85 C Max. number of patterns in the pattern database
87 parameter (maxseq=1000)
88 C Max. number of residues in a peptide in the database
90 parameter (maxres_base=1000)
91 C Max. number of threading attempts
93 parameter (maxthread=2000)
94 C Max. number of move types in MCM
96 parameter (maxmovetype=4)
97 C Max. number of stored confs. in MC/MCM simulation
99 parameter (maxsave=2000)
100 C Max. number of conformations in Master's cache array
102 parameter (max_cache=1000)
103 C Max. number of conformations in the pool
105 parameter (max_pool=1000)
106 C Number of threads in deformation
107 integer max_thread,max_thread2
108 parameter (max_thread=40,max_thread2=2*max_thread)
109 C Number of steps in DSM
111 parameter (max_step=1)
112 C Number of structures to compare at t=0
113 integer max_threadss,max_threadss2
114 parameter (max_threadss=80,max_threadss2=2*max_threadss)
115 C Maxmimum number of angles per residue
118 C Maximum number of groups of angles
120 parameter (mxgr=2*maxres)
121 C Maximum number of chains
124 C Maximum number of generated conformations
126 parameter (mxio=1000)
127 C Maximum number of seed
129 parameter (max_seed=100)
130 C Maximum number of structures for ZSCORE for each protein
133 C Maximum number of structures stored for comparison for ZSCORE for each protein
136 C Maximum number of proteins for ZSCORE
138 parameter (maxprotzs=1)
139 C Maximum number of conf in rmsdbank
141 parameter (maxrmsdb=110)
142 C Maximum number of bankt conformations
144 parameter (mxiot=mxio)
145 c Maximum number of conformations in MCMF
147 parameter (maxstr_mcmf=800)
148 c Maximum number of families in MCMF
150 parameter (maxfam_p=20)
151 c Maximum number of structures in family in MCMF
153 parameter (maxstr_fam=40)
154 C Maximum number of threads in MCMF
155 integer maxthread_mcmf
156 parameter (maxthread_mcmf=10)
157 C Maximum number of SC local term fitting function coefficiants
159 parameter (maxsccoef=65)
160 C Maximum number of terms in SC bond-stretching potential
162 parameter (maxbondterm=3)