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 Max. number of chains
21 parameter (maxchain=4)
22 C Max. number of permutations
23 integer maxsym,maxperm
24 parameter (maxsym=maxchain)
25 parameter (maxperm=24)
27 parameter(maxres6=6*maxres)
28 c Max. number of atoms (in all-atom representation)
30 parameter (maxat=20*maxres)
31 c Max. number of SC atoms per residue
33 parameter (maxatsc=40)
34 C Appr. max. number of interaction sites
36 parameter (maxres2=2*maxres)
37 C Max. number of variables
39 c parameter (maxvar=4*maxres)
40 parameter (maxvar=1500)
41 C Max. number of groups of interactions that a given SC is involved in
43 parameter (maxint_gr=2)
44 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
47 parameter (maxdim=(maxres-1)*(maxres-2)/2)
48 C Max. number of SC contacts
50 parameter (maxcont=12*maxres)
51 C Max. number of contacts per residue
53 parameter (maxconts=maxres)
54 C Number of AA types (at present only natural AA's will be handled
56 parameter (ntyp=24,ntyp1=ntyp+1)
58 parameter (nntyp=ntyp*(ntyp+1)/2)
59 C Max. number of adjustable torsional contributions
61 parameter (maxtor_var=600)
62 C Max. number of adjustable angle parameter
64 parameter (maxang_var=240)
65 C Max. number of types of dihedral angles & multiplicity of torsional barriers
66 C and the number of terms in double torsionals
67 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
69 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
70 parameter (maxtor_kcc=6,maxval_kcc=6)
71 c Max number of new valence-angle (only) terms
73 parameter (maxang_kcc=36)
74 c Max number of torsional terms in SCCOR
76 parameter (maxterm_sccor=6)
77 C Max. number of residue types and parameters in expressions for
78 C virtual-bond angle bending potentials
79 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
80 & maxsingle,maxdouble,mmaxtheterm
81 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
82 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
83 & mmaxtheterm=maxtheterm)
84 C Max. number of lobes in SC distribution
87 C Max. number of S-S bridges
90 C Max. number of dihedral angle constraints
92 parameter (maxdih_constr=maxres)
93 C Max. number of patterns in the pattern database
95 parameter (maxseq=1000)
96 C Max. number of residues in a peptide in the database
98 parameter (maxres_base=1000)
99 C Max. number of threading attempts
101 parameter (maxthread=2000)
102 C Max. number of move types in MCM
104 parameter (maxmovetype=4)
105 C Max. number of stored confs. in MC/MCM simulation
107 parameter (maxsave=2000)
108 C Max. number of conformations in Master's cache array
110 parameter (max_cache=1000)
111 C Max. number of conformations in the pool
113 parameter (max_pool=1000)
114 C Number of threads in deformation
115 integer max_thread,max_thread2
116 parameter (max_thread=40,max_thread2=2*max_thread)
117 C Number of steps in DSM
119 parameter (max_step=1)
120 C Number of structures to compare at t=0
121 integer max_threadss,max_threadss2
122 parameter (max_threadss=80,max_threadss2=2*max_threadss)
123 C Maxmimum number of angles per residue
126 C Maximum number of groups of angles
128 parameter (mxgr=2*maxres)
129 C Maximum number of chains
132 C Maximum number of generated conformations
134 parameter (mxio=1000)
135 C Maximum number of seed
137 parameter (max_seed=100)
138 C Maximum number of structures for ZSCORE for each protein
141 C Maximum number of structures stored for comparison for ZSCORE for each protein
144 C Maximum number of proteins for ZSCORE
146 parameter (maxprotzs=1)
147 C Maximum number of conf in rmsdbank
149 parameter (maxrmsdb=110)
150 C Maximum number of bankt conformations
152 parameter (mxiot=mxio)
153 c Maximum number of conformations in MCMF
155 parameter (maxstr_mcmf=800)
156 c Maximum number of families in MCMF
158 parameter (maxfam_p=20)
159 c Maximum number of structures in family in MCMF
161 parameter (maxstr_fam=40)
162 C Maximum number of threads in MCMF
163 integer maxthread_mcmf
164 parameter (maxthread_mcmf=10)
165 C Maximum number of SC local term fitting function coefficiants
167 parameter (maxsccoef=65)
168 C Maximum number of terms in SC bond-stretching potential
170 parameter (maxbondterm=3)