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 parameter (maxres=1600)
18 C Appr. max. number of interaction sites
20 parameter (maxres2=2*maxres)
21 C Max number of symetries
22 integer maxsym,maxperm
23 parameter (maxsym=12,maxperm=120)
24 c parameter (maxsym=1,maxperm=1)
25 C Max. number of variables
27 parameter (maxvar=4*maxres)
28 C Max. number of groups of interactions that a given SC is involved in
30 parameter (maxint_gr=2)
31 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
34 parameter (maxdim=(maxres-1)*(maxres-2)/2)
35 c parameter (maxdim=10000)
36 C Max. number of SC contacts
38 parameter (maxcont=12*maxres)
39 c parameter (maxcont=4*maxres)
40 C Max. number of contacts per residue
42 parameter (maxconts=maxres)
43 c parameter (maxconts=10)
44 C Number of AA types (at present only natural AA's will be handled
46 parameter (ntyp=24,ntyp1=ntyp+1)
48 parameter (nntyp=ntyp*(ntyp+1)/2)
49 C Max. number of types of dihedral angles & multiplicity of torsional barriers
50 C and the number of terms in double torsionals
51 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
53 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
54 parameter (maxtor_kcc=6,maxval_kcc=6)
55 c Max number of new valence-angle (only) terms
57 parameter (maxang_kcc=36)
58 c Max number of torsional terms in SCCOR
60 parameter (maxterm_sccor=6)
61 C Max. number of residue types and parameters in expressions for
62 C virtual-bond angle bending potentials
63 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
64 & maxsingle,maxdouble,mmaxtheterm
65 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
66 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
67 & mmaxtheterm=maxtheterm)
68 C Max. number of lobes in SC distribution
71 C Max. number of S-S bridges
74 C Max. number of dihedral angle constraints
76 parameter (maxdih_constr=maxres)
77 C Max. number of patterns in the pattern database
79 parameter (maxseq=1000)
80 C Max. number of residues in a peptide in the database
82 parameter (maxres_base=1000)
83 C Max. number of threading attempts
85 parameter (maxthread=2000)
86 C Max. number of move types in MCM
88 parameter (maxmovetype=4)
89 C Max. number of stored confs. in MC/MCM simulation
91 parameter (maxsave=2000)
92 C Max. number of conformations in Master's cache array
94 parameter (max_cache=1000)
95 C Max. number of conformations in the pool
97 parameter (max_pool=1000)
98 C Number of threads in deformation
99 integer max_thread,max_thread2
100 parameter (max_thread=40,max_thread2=2*max_thread)
101 C Number of steps in DSM
103 parameter (max_step=1)
104 C Number of structures to compare at t=0
105 integer max_threadss,max_threadss2
106 parameter (max_threadss=80,max_threadss2=2*max_threadss)
107 C Maxmimum number of angles per residue
110 C Maximum number of groups of angles
112 parameter (mxgr=2*maxres)
113 C Maximum number of chains
116 C Maximum number of generated conformations
118 parameter (mxio=1000)
119 C Maximum number of seed
121 parameter (max_seed=100)
122 C Maximum number of structures for ZSCORE for each protein
125 C Maximum number of structures stored for comparison for ZSCORE for each protein
128 C Maximum number of proteins for ZSCORE
130 parameter (maxprotzs=1)
131 C Maximum number of conf in rmsdbank
133 parameter (maxrmsdb=110)
134 C Maximum number of bankt conformations
136 parameter (mxiot=mxio)
137 c Maximum number of conformations in MCMF
139 parameter (maxstr_mcmf=800)
140 c Maximum number of families in MCMF
142 parameter (maxfam_p=20)
143 c Maximum number of structures in family in MCMF
145 parameter (maxstr_fam=40)
146 C Maximum number of threads in MCMF
147 integer maxthread_mcmf
148 parameter (maxthread_mcmf=10)
149 C Maximum number of SC local term fitting function coefficiants
151 parameter (maxsccoef=65)
152 C Maximum number of terms in SC bond-stretching potential
154 parameter (maxbondterm=3)