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 c parameter (maxres=70000)
20 parameter (maxres=3000)
21 C Max. number of AA residues per chain
23 parameter (maxres_chain=1200)
24 C Max. number of cysteines and other bridging residues
26 parameter (max_cyst=100)
27 C Appr. max. number of interaction sites
28 integer maxres2,maxres6,maxres2_chain,mmaxres2_chain
29 parameter (maxres2=2*maxres,maxres6=6*maxres)
30 parameter (maxres2_chain=2*maxres_chain,
31 & mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2)
32 C Max number of symetric chains
34 parameter (maxchain=250)
36 c parameter (maxperm=5040)
37 parameter (maxperm=3628800)
38 C Max. number of variables
40 parameter (maxvar=6*maxres)
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_chain-1)*(maxres_chain-2)/2)
48 c parameter (maxdim=(maxres-1)*(maxres-2)/2)
49 C Max. number of SC contacts
51 parameter (maxcont=12*maxres)
52 C Max. number of contacts per residue
54 parameter (maxconts=maxres)
55 c parameter (maxconts=50)
56 C Max. number of interactions within cutoff per residue
58 parameter (maxint_res=250)
59 C Max. number od residues within distance cufoff from a given residue to
60 C include in template-based/contact distance restraints.
62 parameter (maxcont_res=200)
63 C Max. number of distance/contact-distance restraints
65 parameter (maxdim_cont=maxres*maxcont_res)
66 C Number of AA types (at present only natural AA's will be handled
68 parameter (ntyp=24,ntyp1=ntyp+1)
69 C Max. number of types of dihedral angles & multiplicity of torsional barriers
70 C and the number of terms in double torsionals
71 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
73 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
74 parameter (maxtor_kcc=6,maxval_kcc=6)
75 c Max number of new valence-angle (only) terms
77 parameter (maxang_kcc=36)
78 C Max. number of residue types and parameters in expressions for
79 C virtual-bond angle bending potentials
80 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
81 & maxsingle,maxdouble,mmaxtheterm
82 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
83 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
84 & mmaxtheterm=maxtheterm)
85 c Max number of torsional terms in SCCOR
87 parameter (maxterm_sccor=6)
88 C Max. number of lobes in SC distribution
91 C Max. number of S-S bridges and other links
93 c parameter (maxss=20)
94 parameter (maxss=max_cyst*(max_cyst-1)/2)
95 C Max. number of dihedral angle constraints
97 parameter (maxdih_constr=maxres)
98 C Max. number of patterns in the pattern database
100 parameter (maxseq=10)
101 C Max. number of residues in a peptide in the database
103 parameter (maxres_base=10)
104 C Max. number of threading attempts
106 parameter (maxthread=20)
107 C Max. number of move types in MCM
109 parameter (maxmovetype=4)
110 C Max. number of stored confs. in MC/MCM simulation
112 parameter (maxsave=20)
113 C Max. number of energy intervals
115 parameter (max_ene=10)
116 C Max. number of conformations in Master's cache array
118 parameter (max_cache=10)
119 C Max. number of conformations in the pool
121 parameter (max_pool=10)
122 C Number of energy components
124 parameter (n_ene=31,n_ene2=2*n_ene)
125 C Number of threads in deformation
126 integer max_thread,max_thread2
127 parameter (max_thread=4,max_thread2=2*max_thread)
128 C Number of structures to compare at t=0
129 integer max_threadss,max_threadss2
130 parameter (max_threadss=8,max_threadss2=2*max_threadss)
131 C Maxmimum number of angles per residue
134 C Maximum number of groups of angles
136 parameter (mxgr=2*maxres)
137 C Maximum number of chains
140 C Maximum number of generated conformations
143 C Maximum number of n7 generated conformations
146 C Maximum number of moves (n1-n8)
149 C Maximum number of seed
151 parameter (max_seed=1)
152 C Maximum number of timesteps for which stochastic MD matrices can be stored
153 integer maxflag_stoch
154 parameter (maxflag_stoch=0)
155 C Maximum number of backbone fragments in restraining
157 parameter (maxfrag_back=4)
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)
164 C Maximum number of conformation stored in cache on each CPU before sending
165 C to master; depends on nstex / ntwx ratio
166 integer max_cache_traj
167 parameter (max_cache_traj=10)
168 C Maximum number of bins in SAXS restraints
170 parameter (MaxSAXS=1000)
171 C Maximum number of templates in homology-modeling restraints
173 parameter(max_template=50)
174 c Maximum number of clusters of templates containing same fragments
176 parameter(maxclust=1000)