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=5000)
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 c parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2)
44 parameter (maxdim=(maxres-1)*(maxres-2)/2)
45 C Max. number of SC contacts
47 parameter (maxcont=12*maxres)
48 C Max. number of contacts per residue
50 parameter (maxconts=maxres)
51 c parameter (maxconts=50)
52 C Number of AA types (at present only natural AA's will be handled
54 parameter (ntyp=24,ntyp1=ntyp+1)
55 C Max. number of types of dihedral angles & multiplicity of torsional barriers
56 C and the number of terms in double torsionals
57 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
59 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
60 parameter (maxtor_kcc=6,maxval_kcc=6)
61 c Max number of new valence-angle (only) terms
63 parameter (maxang_kcc=36)
64 C Max. number of residue types and parameters in expressions for
65 C virtual-bond angle bending potentials
66 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
67 & maxsingle,maxdouble,mmaxtheterm
68 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
69 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
70 & mmaxtheterm=maxtheterm)
71 c Max number of torsional terms in SCCOR
73 parameter (maxterm_sccor=6)
74 C Max. number of lobes in SC distribution
77 C Max. number of S-S bridges
80 C Max. number of dihedral angle constraints
82 parameter (maxdih_constr=maxres)
83 C Max. number of patterns in the pattern database
86 C Max. number of residues in a peptide in the database
88 parameter (maxres_base=10)
89 C Max. number of threading attempts
91 parameter (maxthread=20)
92 C Max. number of move types in MCM
94 parameter (maxmovetype=4)
95 C Max. number of stored confs. in MC/MCM simulation
97 parameter (maxsave=20)
98 C Max. number of energy intervals
100 parameter (max_ene=10)
101 C Max. number of conformations in Master's cache array
103 parameter (max_cache=10)
104 C Max. number of conformations in the pool
106 parameter (max_pool=10)
107 C Number of energy components
109 parameter (n_ene=31,n_ene2=2*n_ene)
110 C Number of threads in deformation
111 integer max_thread,max_thread2
112 parameter (max_thread=4,max_thread2=2*max_thread)
113 C Number of structures to compare at t=0
114 integer max_threadss,max_threadss2
115 parameter (max_threadss=8,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
128 C Maximum number of n7 generated conformations
131 C Maximum number of moves (n1-n8)
134 C Maximum number of seed
136 parameter (max_seed=1)
137 C Maximum number of timesteps for which stochastic MD matrices can be stored
138 integer maxflag_stoch
139 parameter (maxflag_stoch=0)
140 C Maximum number of backbone fragments in restraining
142 parameter (maxfrag_back=4)
143 C Maximum number of SC local term fitting function coefficiants
145 parameter (maxsccoef=65)
146 C Maximum number of terms in SC bond-stretching potential
148 parameter (maxbondterm=3)
149 C Maximum number of conformation stored in cache on each CPU before sending
150 C to master; depends on nstex / ntwx ratio
151 integer max_cache_traj
152 parameter (max_cache_traj=10)
153 C Maximum number of bins in SAXS restraints
155 parameter (MaxSAXS=1000)
156 C Maximum number of templates in homology-modeling restraints
158 parameter(max_template=25)
159 c Maximum number of clusters of templates containing same fragments
161 parameter(maxclust=1000)