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=120)
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 parameter (maxdim_cont=maxres*maxcont_res)
58 C Number of AA types (at present only natural AA's will be handled
60 parameter (ntyp=24,ntyp1=ntyp+1)
62 parameter (nntyp=ntyp*(ntyp+1)/2)
63 C Max. number of types of dihedral angles & multiplicity of torsional barriers
64 C and the number of terms in double torsionals
65 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
67 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
68 parameter (maxtor_kcc=6,maxval_kcc=6)
69 c Max number of new valence-angle (only) terms
71 parameter (maxang_kcc=36)
72 c Max number of torsional terms in SCCOR
74 parameter (maxterm_sccor=6)
75 C Max. number of residue types and parameters in expressions for
76 C virtual-bond angle bending potentials
77 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
78 & maxsingle,maxdouble,mmaxtheterm
79 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
80 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
81 & mmaxtheterm=maxtheterm)
82 C Max. number of lobes in SC distribution
85 C Max. number of S-S bridges
87 parameter (maxss=max_cyst*(max_cyst-1)/2)
88 C Max. number of dihedral angle constraints
90 parameter (maxdih_constr=maxres)
91 C Max. number of patterns in the pattern database
93 parameter (maxseq=1000)
94 C Max. number of residues in a peptide in the database
96 parameter (maxres_base=1000)
97 C Max. number of threading attempts
99 parameter (maxthread=2000)
100 C Max. number of move types in MCM
102 parameter (maxmovetype=4)
103 C Max. number of stored confs. in MC/MCM simulation
105 parameter (maxsave=2000)
106 C Max. number of conformations in Master's cache array
108 parameter (max_cache=1000)
109 C Max. number of conformations in the pool
111 parameter (max_pool=1000)
112 C Number of threads in deformation
113 integer max_thread,max_thread2
114 parameter (max_thread=40,max_thread2=2*max_thread)
115 C Number of steps in DSM
117 parameter (max_step=1)
118 C Number of structures to compare at t=0
119 integer max_threadss,max_threadss2
120 parameter (max_threadss=80,max_threadss2=2*max_threadss)
121 C Maxmimum number of angles per residue
124 C Maximum number of groups of angles
126 parameter (mxgr=2*maxres)
127 C Maximum number of chains
130 C Maximum number of generated conformations
132 parameter (mxio=1000)
133 C Maximum number of seed
135 parameter (max_seed=100)
136 C Maximum number of structures for ZSCORE for each protein
139 C Maximum number of structures stored for comparison for ZSCORE for each protein
142 C Maximum number of proteins for ZSCORE
144 parameter (maxprotzs=1)
145 C Maximum number of conf in rmsdbank
147 parameter (maxrmsdb=110)
148 C Maximum number of bankt conformations
150 parameter (mxiot=mxio)
151 c Maximum number of conformations in MCMF
153 parameter (maxstr_mcmf=800)
154 c Maximum number of families in MCMF
156 parameter (maxfam_p=20)
157 c Maximum number of structures in family in MCMF
159 parameter (maxstr_fam=40)
160 C Maximum number of threads in MCMF
161 integer maxthread_mcmf
162 parameter (maxthread_mcmf=10)
163 C Maximum number of SC local term fitting function coefficiants
165 parameter (maxsccoef=65)
166 C Maximum number of terms in SC bond-stretching potential
168 parameter (maxbondterm=3)
169 C Maximum number of bins in SAXS restraints
171 parameter (MaxSAXS=1000)
172 C Maximum number of templates in homology-modeling restraints
174 parameter(max_template=50)
175 c Maximum number of clusters of templates containing same fragments
177 parameter(maxclust=1000)