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=20000)
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=250)
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 c parameter (maxdim_cont=maxres*maxcont_res)
64 parameter (maxdim_cont=maxres*1000)
65 C Number of AA types (at present only natural AA's will be handled
67 parameter (ntyp=24,ntyp1=ntyp+1)
68 C Max. number of types of dihedral angles & multiplicity of torsional barriers
69 C and the number of terms in double torsionals
70 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
72 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
73 parameter (maxtor_kcc=6,maxval_kcc=6)
74 c Max number of new valence-angle (only) terms
76 parameter (maxang_kcc=36)
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 torsional terms in SCCOR
86 parameter (maxterm_sccor=6)
87 C Max. number of lobes in SC distribution
90 C Max. number of S-S bridges and other links
92 c parameter (maxss=20)
93 parameter (maxss=max_cyst*(max_cyst-1)/2)
94 C Max. number of dihedral angle constraints
96 parameter (maxdih_constr=maxres)
97 C Max. number of patterns in the pattern database
100 C Max. number of residues in a peptide in the database
102 parameter (maxres_base=10)
103 C Max. number of threading attempts
105 parameter (maxthread=20)
106 C Max. number of move types in MCM
108 parameter (maxmovetype=4)
109 C Max. number of stored confs. in MC/MCM simulation
111 parameter (maxsave=20)
112 C Max. number of energy intervals
114 parameter (max_ene=10)
115 C Max. number of conformations in Master's cache array
117 parameter (max_cache=10)
118 C Max. number of conformations in the pool
120 parameter (max_pool=10)
121 C Number of energy components
123 parameter (n_ene=31,n_ene2=2*n_ene)
124 C Number of threads in deformation
125 integer max_thread,max_thread2
126 parameter (max_thread=4,max_thread2=2*max_thread)
127 C Number of structures to compare at t=0
128 integer max_threadss,max_threadss2
129 parameter (max_threadss=8,max_threadss2=2*max_threadss)
130 C Maxmimum number of angles per residue
133 C Maximum number of groups of angles
135 parameter (mxgr=2*maxres)
136 C Maximum number of chains
139 C Maximum number of generated conformations
142 C Maximum number of n7 generated conformations
145 C Maximum number of moves (n1-n8)
148 C Maximum number of seed
150 parameter (max_seed=1)
151 C Maximum number of timesteps for which stochastic MD matrices can be stored
152 integer maxflag_stoch
153 parameter (maxflag_stoch=0)
154 C Maximum number of backbone fragments in restraining
156 parameter (maxfrag_back=4)
157 C Maximum number of SC local term fitting function coefficiants
159 parameter (maxsccoef=65)
160 C Maximum number of terms in SC bond-stretching potential
162 parameter (maxbondterm=3)
163 C Maximum number of conformation stored in cache on each CPU before sending
164 C to master; depends on nstex / ntwx ratio
165 integer max_cache_traj
166 parameter (max_cache_traj=10)
167 C Maximum number of bins in SAXS restraints
169 parameter (MaxSAXS=1000)
170 C Maximum number of templates in homology-modeling restraints
172 parameter(max_template=50)
173 c Maximum number of clusters of templates containing same fragments
175 parameter(maxclust=1000)