1 ********************************************************************************
2 * Settings for the program of united-residue peptide simulation in real space *
4 * ------- As of 6/23/01 ----------- *
6 ********************************************************************************
7 C Max. number of processors.
9 parameter (maxprocs=2048)
10 C Max. number of fine-grain processors
12 c parameter (max_fg_procs=16)
13 parameter (max_fg_procs=256)
14 C Max. number of coarse-grain processors
16 parameter (max_cg_procs=maxprocs)
17 C Max. number of AA residues
19 parameter (maxres=10000)
20 C Max. number of AA residues per chain
22 parameter (maxres_chain=1200)
23 C Max. number of cysteines and other bridging residues
25 parameter (max_cyst=100)
26 C Appr. max. number of interaction sites
27 integer maxres2,maxres6,maxres2_chain,mmaxres2_chain
28 parameter (maxres2=2*maxres,maxres6=6*maxres)
29 parameter (maxres2_chain=2*maxres_chain,
30 & mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2)
31 C Max number of symetric chains
33 parameter (maxchain=50)
35 parameter (maxperm=5040)
36 C Max. number of variables
38 parameter (maxvar=6*maxres)
39 C Max. number of groups of interactions that a given SC is involved in
41 parameter (maxint_gr=2)
42 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
45 c parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2)
46 parameter (maxdim=(maxres-1)*(maxres-2)/2)
47 C Max. number of SC contacts
49 parameter (maxcont=12*maxres)
50 C Max. number of contacts per residue
52 parameter (maxconts=maxres)
53 c parameter (maxconts=50)
54 C Max. number of interactions within cutoff per residue
56 parameter (maxint_res=200)
57 C Max. number od residues within distance cufoff from a given residue to
58 C include in template-based/contact distance restraints.
60 parameter (maxcont_res=200)
61 C Max. number of distance/contact-distance restraints
63 parameter (maxdim_cont=maxres*maxcont_res)
64 C Number of AA types (at present only natural AA's will be handled
66 parameter (ntyp=24,ntyp1=ntyp+1)
67 C Max. number of types of dihedral angles & multiplicity of torsional barriers
68 C and the number of terms in double torsionals
69 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
71 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
72 parameter (maxtor_kcc=6,maxval_kcc=6)
73 c Max number of new valence-angle (only) terms
75 parameter (maxang_kcc=36)
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 torsional terms in SCCOR
85 parameter (maxterm_sccor=6)
86 C Max. number of lobes in SC distribution
89 C Max. number of S-S bridges and other links
91 c parameter (maxss=20)
92 parameter (maxss=max_cyst*(max_cyst-1)/2)
93 C Max. number of dihedral angle constraints
95 parameter (maxdih_constr=maxres)
96 C Max. number of patterns in the pattern database
99 C Max. number of residues in a peptide in the database
101 parameter (maxres_base=10)
102 C Max. number of threading attempts
104 parameter (maxthread=20)
105 C Max. number of move types in MCM
107 parameter (maxmovetype=4)
108 C Max. number of stored confs. in MC/MCM simulation
110 parameter (maxsave=20)
111 C Max. number of energy intervals
113 parameter (max_ene=10)
114 C Max. number of conformations in Master's cache array
116 parameter (max_cache=10)
117 C Max. number of conformations in the pool
119 parameter (max_pool=10)
120 C Number of energy components
122 parameter (n_ene=31,n_ene2=2*n_ene)
123 C Number of threads in deformation
124 integer max_thread,max_thread2
125 parameter (max_thread=4,max_thread2=2*max_thread)
126 C Number of structures to compare at t=0
127 integer max_threadss,max_threadss2
128 parameter (max_threadss=8,max_threadss2=2*max_threadss)
129 C Maxmimum number of angles per residue
132 C Maximum number of groups of angles
134 parameter (mxgr=2*maxres)
135 C Maximum number of chains
138 C Maximum number of generated conformations
141 C Maximum number of n7 generated conformations
144 C Maximum number of moves (n1-n8)
147 C Maximum number of seed
149 parameter (max_seed=1)
150 C Maximum number of timesteps for which stochastic MD matrices can be stored
151 integer maxflag_stoch
152 parameter (maxflag_stoch=0)
153 C Maximum number of backbone fragments in restraining
155 parameter (maxfrag_back=4)
156 C Maximum number of SC local term fitting function coefficiants
158 parameter (maxsccoef=65)
159 C Maximum number of terms in SC bond-stretching potential
161 parameter (maxbondterm=3)
162 C Maximum number of conformation stored in cache on each CPU before sending
163 C to master; depends on nstex / ntwx ratio
164 integer max_cache_traj
165 parameter (max_cache_traj=10)
166 C Maximum number of bins in SAXS restraints
168 parameter (MaxSAXS=1000)
169 C Maximum number of templates in homology-modeling restraints
171 parameter(max_template=50)
172 c Maximum number of clusters of templates containing same fragments
174 parameter(maxclust=1000)