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=3300)
20 C Max. number of AA residues per chain
22 parameter (maxres_chain=1200)
23 C Appr. max. number of interaction sites
24 integer maxres2,maxres6,maxres2_chain,mmaxres2,mmaxres2_chain
25 parameter (maxres2=2*maxres,maxres6=6*maxres)
26 parameter (mmaxres2=(maxres2*(maxres2+1)/2))
27 parameter (maxres2_chain=2*maxres_chain,
28 & mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2)
29 C Max number of symetric chains
31 parameter (maxchain=50)
33 parameter (maxperm=120)
34 C Max. number of variables
36 parameter (maxvar=6*maxres)
37 C Max. number of groups of interactions that a given SC is involved in
39 parameter (maxint_gr=2)
40 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
43 parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2)
44 C Max. number of SC contacts
46 parameter (maxcont=12*maxres)
47 C Max. number of contacts per residue
49 parameter (maxconts=maxres)
50 c parameter (maxconts=50)
51 C Number of AA types (at present only natural AA's will be handled
53 parameter (ntyp=24,ntyp1=ntyp+1)
54 C Max. number of types of dihedral angles & multiplicity of torsional barriers
55 C and the number of terms in double torsionals
56 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
58 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
59 parameter (maxtor_kcc=6,maxval_kcc=6)
60 c Max number of new valence-angle (only) terms
62 parameter (maxang_kcc=36)
63 C Max. number of residue types and parameters in expressions for
64 C virtual-bond angle bending potentials
65 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
66 & maxsingle,maxdouble,mmaxtheterm
67 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
68 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
69 & mmaxtheterm=maxtheterm)
70 c Max number of torsional terms in SCCOR
72 parameter (maxterm_sccor=6)
73 C Max. number of lobes in SC distribution
76 C Max. number of S-S bridges
79 C Max. number of dihedral angle constraints
81 parameter (maxdih_constr=maxres)
82 C Max. number of patterns in the pattern database
85 C Max. number of residues in a peptide in the database
87 parameter (maxres_base=10)
88 C Max. number of threading attempts
90 parameter (maxthread=20)
91 C Max. number of move types in MCM
93 parameter (maxmovetype=4)
94 C Max. number of stored confs. in MC/MCM simulation
96 parameter (maxsave=20)
97 C Max. number of energy intervals
99 parameter (max_ene=10)
100 C Max. number of conformations in Master's cache array
102 parameter (max_cache=10)
103 C Max. number of conformations in the pool
105 parameter (max_pool=10)
106 C Number of energy components
108 parameter (n_ene=31,n_ene2=2*n_ene)
109 C Number of threads in deformation
110 integer max_thread,max_thread2
111 parameter (max_thread=4,max_thread2=2*max_thread)
112 C Number of structures to compare at t=0
113 integer max_threadss,max_threadss2
114 parameter (max_threadss=8,max_threadss2=2*max_threadss)
115 C Maxmimum number of angles per residue
118 C Maximum number of groups of angles
120 parameter (mxgr=2*maxres)
121 C Maximum number of chains
124 C Maximum number of generated conformations
127 C Maximum number of n7 generated conformations
130 C Maximum number of moves (n1-n8)
133 C Maximum number of seed
135 parameter (max_seed=1)
136 C Maximum number of timesteps for which stochastic MD matrices can be stored
137 integer maxflag_stoch
138 parameter (maxflag_stoch=0)
139 C Maximum number of backbone fragments in restraining
141 parameter (maxfrag_back=4)
142 C Maximum number of SC local term fitting function coefficiants
144 parameter (maxsccoef=65)
145 C Maximum number of terms in SC bond-stretching potential
147 parameter (maxbondterm=3)
148 C Maximum number of conformation stored in cache on each CPU before sending
149 C to master; depends on nstex / ntwx ratio
150 integer max_cache_traj
151 parameter (max_cache_traj=10)
152 C Maximum number of bins in SAXS restraints
154 parameter (MaxSAXS=1000)
155 C Maximum number of templates in homology-modeling restraints
157 parameter(max_template=25)
158 c Maximum number of clusters of templates containing same fragments
160 parameter(maxclust=1000)