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=1500)
20 C Appr. max. number of interaction sites
21 integer maxres2,maxres6,mmaxres2
22 parameter (maxres2=2*maxres,maxres6=6*maxres)
23 parameter (mmaxres2=(maxres2*(maxres2+1)/2))
24 C Max number of symetric chains
28 parameter (maxperm=120)
29 C Max. number of variables
31 parameter (maxvar=6*maxres)
32 C Max. number of groups of interactions that a given SC is involved in
34 parameter (maxint_gr=2)
35 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
38 parameter (maxdim=(maxres-1)*(maxres-2)/2)
39 C Max. number of SC contacts
41 parameter (maxcont=12*maxres)
42 C Max. number of contacts per residue
44 parameter (maxconts=maxres)
45 c parameter (maxconts=50)
46 C Number of AA types (at present only natural AA's will be handled
48 parameter (ntyp=24,ntyp1=ntyp+1)
49 C Max. number of types of dihedral angles & multiplicity of torsional barriers
50 C and the number of terms in double torsionals
51 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
53 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
54 parameter (maxtor_kcc=6,maxval_kcc=6)
55 c Max number of new valence-angle (only) terms
57 parameter (maxang_kcc=36)
58 C Max. number of residue types and parameters in expressions for
59 C virtual-bond angle bending potentials
60 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
61 & maxsingle,maxdouble,mmaxtheterm
62 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
63 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
64 & mmaxtheterm=maxtheterm)
65 c Max number of torsional terms in SCCOR
67 parameter (maxterm_sccor=6)
68 C Max. number of lobes in SC distribution
71 C Max. number of S-S bridges
74 C Max. number of dihedral angle constraints
76 parameter (maxdih_constr=maxres)
77 C Max. number of patterns in the pattern database
80 C Max. number of residues in a peptide in the database
82 parameter (maxres_base=10)
83 C Max. number of threading attempts
85 parameter (maxthread=20)
86 C Max. number of move types in MCM
88 parameter (maxmovetype=4)
89 C Max. number of stored confs. in MC/MCM simulation
91 parameter (maxsave=20)
92 C Max. number of energy intervals
94 parameter (max_ene=10)
95 C Max. number of conformations in Master's cache array
97 parameter (max_cache=10)
98 C Max. number of conformations in the pool
100 parameter (max_pool=10)
101 C Number of energy components
103 parameter (n_ene=25,n_ene2=2*n_ene)
104 C Number of threads in deformation
105 integer max_thread,max_thread2
106 parameter (max_thread=4,max_thread2=2*max_thread)
107 C Number of structures to compare at t=0
108 integer max_threadss,max_threadss2
109 parameter (max_threadss=8,max_threadss2=2*max_threadss)
110 C Maxmimum number of angles per residue
113 C Maximum number of groups of angles
115 parameter (mxgr=2*maxres)
116 C Maximum number of chains
119 C Maximum number of generated conformations
122 C Maximum number of n7 generated conformations
125 C Maximum number of moves (n1-n8)
128 C Maximum number of seed
130 parameter (max_seed=1)
131 C Maximum number of timesteps for which stochastic MD matrices can be stored
132 integer maxflag_stoch
133 parameter (maxflag_stoch=0)
134 C Maximum number of backbone fragments in restraining
136 parameter (maxfrag_back=4)
137 C Maximum number of SC local term fitting function coefficiants
139 parameter (maxsccoef=65)
140 C Maximum number of terms in SC bond-stretching potential
142 parameter (maxbondterm=3)
143 C Maximum number of conformation stored in cache on each CPU before sending
144 C to master; depends on nstex / ntwx ratio
145 integer max_cache_traj
146 parameter (max_cache_traj=10)