1 ********************************************************************************
2 * Settings for the program of united-residue peptide simulation in real space *
4 * ------- As of 5/10/95 ----------- *
6 ********************************************************************************
7 C Max. number of processors.
9 parameter (maxprocs=48)
10 C Max. number of AA residues
11 integer maxres,maxres2
12 c parameter (maxres=1200)
13 parameter (maxres=5000)
14 C Max. number of cysteines and other bridging residues
16 parameter (max_cyst=100)
17 C Appr. max. number of interaction sites
18 parameter (maxres2=2*maxres)
19 C Max. number of variables
21 parameter (maxvar=4*maxres)
22 C Max. number of groups of interactions that a given SC is involved in
24 parameter (maxint_gr=2)
25 C Max number of symetric chains
27 parameter (maxchain=50)
29 parameter (maxperm=5040)
30 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
33 parameter (maxdim=(maxres-1)*(maxres-2)/2)
34 C Max. number of SC contacts
36 parameter (maxcont=12*maxres)
37 C Max. number of contacts per residue
39 parameter (maxconts=maxres)
40 C Max. number of interactions within cutoff per residue
42 parameter (maxint_res=200)
43 C Max. number od residues within distance cufoff from a given residue to
44 C include in template-based/contact distance restraints.
46 parameter (maxcont_res=200)
47 C Max. number of distance/contact-distance restraints
49 c parameter (maxdim_cont=maxres*maxcont_res)
50 parameter (maxdim_cont=maxres*1000)
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 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
57 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
58 parameter (maxtor_kcc=6,maxval_kcc=6)
59 c Max number of new valence-angle (only) terms
61 parameter (maxang_kcc=36)
62 c Max number of torsional terms in SCCOR
64 parameter (maxterm_sccor=6)
65 C Max. number of residue types and parameters in expressions for
66 C virtual-bond angle bending potentials
67 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
68 & maxsingle,maxdouble,mmaxtheterm
69 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
70 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
71 & mmaxtheterm=maxtheterm)
72 C Max. number of lobes in SC distribution
75 C Max. number of S-S bridges
78 C Max. number of dihedral angle constraints
80 parameter (maxdih_constr=maxres)
81 C Max. number of energy components
83 parameter (max_ene=31)
84 C Maximum number of bins in SAXS restraints
86 parameter (MaxSAXS=1000)
87 C Maximum number of templates in homology-modeling restraints
89 parameter(max_template=50)
90 c Maximum number of clusters of templates containing same fragments
92 parameter(maxclust=1000)
93 C Max. number of temperatures
96 C Maximum number of SC local term fitting function coefficiants
98 parameter (maxsccoef=65)
99 C Maximum number of terms in SC bond-stretching potential
101 parameter (maxbondterm=3)
102 C Maximum number of generated conformations