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)
20 parameter(maxres6=6*maxres)
21 c Max. number of atoms (in all-atom representation)
23 parameter (maxat=20*maxres)
24 c Max. number of SC atoms per residue
26 parameter (maxatsc=40)
27 C Appr. max. number of interaction sites
29 parameter (maxres2=2*maxres)
30 C Max. number of variables
32 c parameter (maxvar=4*maxres)
33 parameter (maxvar=1500)
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 Max. number of SC contacts
43 parameter (maxcont=12*maxres)
44 C Max. number of contacts per residue
46 parameter (maxconts=maxres)
47 C Number of AA types (at present only natural AA's will be handled
49 parameter (ntyp=24,ntyp1=ntyp+1)
51 parameter (nntyp=ntyp*(ntyp+1)/2)
52 C Max. number of adjustable torsional contributions
54 parameter (maxtor_var=600)
55 C Max. number of adjustable angle parameter
57 parameter (maxang_var=240)
58 C Max. number of types of dihedral angles & multiplicity of torsional barriers
59 C and the number of terms in double torsionals
60 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
62 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
63 parameter (maxtor_kcc=6,maxval_kcc=6)
64 c Max number of new valence-angle (only) terms
66 parameter (maxang_kcc=36)
67 c Max number of torsional terms in SCCOR
69 parameter (maxterm_sccor=6)
70 C Max. number of residue types and parameters in expressions for
71 C virtual-bond angle bending potentials
72 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
73 & maxsingle,maxdouble,mmaxtheterm
74 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
75 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
76 & mmaxtheterm=maxtheterm)
77 C Max. number of lobes in SC distribution
80 C Max. number of S-S bridges
83 C Max. number of dihedral angle constraints
85 parameter (maxdih_constr=maxres)
86 C Max. number of patterns in the pattern database
88 parameter (maxseq=1000)
89 C Max. number of residues in a peptide in the database
91 parameter (maxres_base=1000)
92 C Max. number of threading attempts
94 parameter (maxthread=2000)
95 C Max. number of move types in MCM
97 parameter (maxmovetype=4)
98 C Max. number of stored confs. in MC/MCM simulation
100 parameter (maxsave=2000)
101 C Max. number of conformations in Master's cache array
103 parameter (max_cache=1000)
104 C Max. number of conformations in the pool
106 parameter (max_pool=1000)
107 C Number of threads in deformation
108 integer max_thread,max_thread2
109 parameter (max_thread=40,max_thread2=2*max_thread)
110 C Number of steps in DSM
112 parameter (max_step=1)
113 C Number of structures to compare at t=0
114 integer max_threadss,max_threadss2
115 parameter (max_threadss=80,max_threadss2=2*max_threadss)
116 C Maxmimum number of angles per residue
119 C Maximum number of groups of angles
121 parameter (mxgr=2*maxres)
122 C Maximum number of chains
125 C Maximum number of generated conformations
127 parameter (mxio=1000)
128 C Maximum number of seed
130 parameter (max_seed=100)
131 C Maximum number of structures for ZSCORE for each protein
134 C Maximum number of structures stored for comparison for ZSCORE for each protein
137 C Maximum number of proteins for ZSCORE
139 parameter (maxprotzs=1)
140 C Maximum number of conf in rmsdbank
142 parameter (maxrmsdb=110)
143 C Maximum number of bankt conformations
145 parameter (mxiot=mxio)
146 c Maximum number of conformations in MCMF
148 parameter (maxstr_mcmf=800)
149 c Maximum number of families in MCMF
151 parameter (maxfam_p=20)
152 c Maximum number of structures in family in MCMF
154 parameter (maxstr_fam=40)
155 C Maximum number of threads in MCMF
156 integer maxthread_mcmf
157 parameter (maxthread_mcmf=10)
158 C Maximum number of SC local term fitting function coefficiants
160 parameter (maxsccoef=65)
161 C Maximum number of terms in SC bond-stretching potential
163 parameter (maxbondterm=3)