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=1200)
18 parameter (maxres=10000)
19 C Max. number of cysteines and other bridging residues
21 parameter (max_cyst=100)
22 C Appr. max. number of interaction sites
24 parameter (maxres2=2*maxres)
25 c Max. number of chains
27 parameter (maxchain=50)
28 C Max number of symetries
29 integer maxsym,maxperm
30 parameter (maxsym=maxchain,maxperm=5040)
31 C Max. number of variables
33 parameter (maxvar=4*maxres)
34 C Max. number of groups of interactions that a given SC is involved in
36 parameter (maxint_gr=2)
37 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
40 parameter (maxdim=(maxres-1)*(maxres-2)/2)
41 c parameter (maxdim=10000)
42 C Max. number of SC contacts
44 parameter (maxcont=12*maxres)
45 C Max. number of contacts per residue
47 parameter (maxconts=maxres)
48 C Max. number of interactions within cutoff per residue
50 parameter (maxint_res=200)
51 C Max. number od residues within distance cufoff from a given residue to
52 C include in template-based/contact distance restraints.
54 parameter (maxcont_res=200)
55 C Max. number of distance/contact-distance restraints
57 c parameter (maxdim_cont=maxres*maxcont_res)
58 parameter (maxdim_cont=maxres*1000)
59 C Number of AA types (at present only natural AA's will be handled
61 parameter (ntyp=24,ntyp1=ntyp+1)
63 parameter (nntyp=ntyp*(ntyp+1)/2)
64 C Max. number of types of dihedral angles & multiplicity of torsional barriers
65 C and the number of terms in double torsionals
66 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
68 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
69 parameter (maxtor_kcc=6,maxval_kcc=6)
70 c Max number of new valence-angle (only) terms
72 parameter (maxang_kcc=36)
73 c Max number of torsional terms in SCCOR
75 parameter (maxterm_sccor=6)
76 C Max. number of residue types and parameters in expressions for
77 C virtual-bond angle bending potentials
78 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
79 & maxsingle,maxdouble,mmaxtheterm
80 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
81 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
82 & mmaxtheterm=maxtheterm)
83 C Max. number of lobes in SC distribution
86 C Max. number of S-S bridges
88 parameter (maxss=max_cyst*(max_cyst-1)/2)
89 C Max. number of dihedral angle constraints
91 parameter (maxdih_constr=maxres)
92 C Max. number of patterns in the pattern database
94 parameter (maxseq=1000)
95 C Max. number of residues in a peptide in the database
97 parameter (maxres_base=1000)
98 C Max. number of threading attempts
100 parameter (maxthread=2000)
101 C Max. number of move types in MCM
103 parameter (maxmovetype=4)
104 C Max. number of stored confs. in MC/MCM simulation
106 parameter (maxsave=2000)
107 C Max. number of conformations in Master's cache array
109 parameter (max_cache=1000)
110 C Max. number of conformations in the pool
112 parameter (max_pool=1000)
113 C Number of threads in deformation
114 integer max_thread,max_thread2
115 parameter (max_thread=40,max_thread2=2*max_thread)
116 C Number of steps in DSM
118 parameter (max_step=1)
119 C Number of structures to compare at t=0
120 integer max_threadss,max_threadss2
121 parameter (max_threadss=80,max_threadss2=2*max_threadss)
122 C Maxmimum number of angles per residue
125 C Maximum number of groups of angles
127 parameter (mxgr=2*maxres)
128 C Maximum number of chains
131 C Maximum number of generated conformations
133 parameter (mxio=1000)
134 C Maximum number of seed
136 parameter (max_seed=100)
137 C Maximum number of structures for ZSCORE for each protein
140 C Maximum number of structures stored for comparison for ZSCORE for each protein
143 C Maximum number of proteins for ZSCORE
145 parameter (maxprotzs=1)
146 C Maximum number of conf in rmsdbank
148 parameter (maxrmsdb=110)
149 C Maximum number of bankt conformations
151 parameter (mxiot=mxio)
152 c Maximum number of conformations in MCMF
154 parameter (maxstr_mcmf=800)
155 c Maximum number of families in MCMF
157 parameter (maxfam_p=20)
158 c Maximum number of structures in family in MCMF
160 parameter (maxstr_fam=40)
161 C Maximum number of threads in MCMF
162 integer maxthread_mcmf
163 parameter (maxthread_mcmf=10)
164 C Maximum number of SC local term fitting function coefficiants
166 parameter (maxsccoef=65)
167 C Maximum number of terms in SC bond-stretching potential
169 parameter (maxbondterm=3)
170 C Maximum number of bins in SAXS restraints
172 parameter (MaxSAXS=1000)
173 C Maximum number of templates in homology-modeling restraints
175 parameter(max_template=50)
176 c Maximum number of clusters of templates containing same fragments
178 parameter(maxclust=1000)