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=3300)
20 parameter (maxres=1200)
21 C Appr. max. number of interaction sites
22 integer maxres2,maxres6,mmaxres2
23 parameter (maxres2=2*maxres,maxres6=6*maxres)
24 parameter (mmaxres2=(maxres2*(maxres2+1)/2))
25 C Max number of symetric chains
27 parameter (maxchain=50)
29 parameter (maxperm=120)
30 C Max. number of variables
32 parameter (maxvar=6*maxres)
33 C Max. number of groups of interactions that a given SC is involved in
35 parameter (maxint_gr=2)
36 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
39 parameter (maxdim=(maxres-1)*(maxres-2)/2)
40 C Max. number of SC contacts
42 parameter (maxcont=12*maxres)
43 C Max. number of contacts per residue
45 parameter (maxconts=maxres)
46 c parameter (maxconts=50)
47 C Number of AA types (at present only natural AA's will be handled
49 parameter (ntyp=24,ntyp1=ntyp+1)
50 C Max. number of types of dihedral angles & multiplicity of torsional barriers
51 C and the number of terms in double torsionals
52 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
54 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
55 parameter (maxtor_kcc=6,maxval_kcc=6)
56 c Max number of new valence-angle (only) terms
58 parameter (maxang_kcc=36)
59 C Max. number of residue types and parameters in expressions for
60 C virtual-bond angle bending potentials
61 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
62 & maxsingle,maxdouble,mmaxtheterm
63 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
64 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
65 & mmaxtheterm=maxtheterm)
66 c Max number of torsional terms in SCCOR
68 parameter (maxterm_sccor=6)
69 C Max. number of lobes in SC distribution
72 C Max. number of S-S bridges
75 C Max. number of dihedral angle constraints
77 parameter (maxdih_constr=maxres)
78 C Max. number of patterns in the pattern database
81 C Max. number of residues in a peptide in the database
83 parameter (maxres_base=10)
84 C Max. number of threading attempts
86 parameter (maxthread=20)
87 C Max. number of move types in MCM
89 parameter (maxmovetype=4)
90 C Max. number of stored confs. in MC/MCM simulation
92 parameter (maxsave=20)
93 C Max. number of energy intervals
95 parameter (max_ene=10)
96 C Max. number of conformations in Master's cache array
98 parameter (max_cache=10)
99 C Max. number of conformations in the pool
101 parameter (max_pool=10)
102 C Number of energy components
104 parameter (n_ene=26,n_ene2=2*n_ene)
105 C Number of threads in deformation
106 integer max_thread,max_thread2
107 parameter (max_thread=4,max_thread2=2*max_thread)
108 C Number of structures to compare at t=0
109 integer max_threadss,max_threadss2
110 parameter (max_threadss=8,max_threadss2=2*max_threadss)
111 C Maxmimum number of angles per residue
114 C Maximum number of groups of angles
116 parameter (mxgr=2*maxres)
117 C Maximum number of chains
120 C Maximum number of generated conformations
123 C Maximum number of n7 generated conformations
126 C Maximum number of moves (n1-n8)
129 C Maximum number of seed
131 parameter (max_seed=1)
132 C Maximum number of timesteps for which stochastic MD matrices can be stored
133 integer maxflag_stoch
134 parameter (maxflag_stoch=0)
135 C Maximum number of backbone fragments in restraining
137 parameter (maxfrag_back=4)
138 C Maximum number of SC local term fitting function coefficiants
140 parameter (maxsccoef=65)
141 C Maximum number of terms in SC bond-stretching potential
143 parameter (maxbondterm=3)
144 C Maximum number of conformation stored in cache on each CPU before sending
145 C to master; depends on nstex / ntwx ratio
146 integer max_cache_traj
147 parameter (max_cache_traj=10)
148 C Maximum number of bins in SAXS restraints
150 parameter (MaxSAXS=1000)