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 parameter (maxres=1200)
13 c parameter (maxres=3300)
14 C Appr. max. number of interaction sites
15 parameter (maxres2=2*maxres)
16 C Max. number of variables
18 parameter (maxvar=4*maxres)
19 C Max. number of groups of interactions that a given SC is involved in
21 parameter (maxint_gr=2)
22 C Max number of symetric chains
24 parameter (maxchain=50)
26 parameter (maxperm=120)
27 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
30 parameter (maxdim=(maxres-1)*(maxres-2)/2)
31 C Max. number of SC contacts
33 parameter (maxcont=12*maxres)
34 C Max. number of contacts per residue
36 parameter (maxconts=maxres)
37 C Number of AA types (at present only natural AA's will be handled
39 parameter (ntyp=24,ntyp1=ntyp+1)
40 C Max. number of types of dihedral angles & multiplicity of torsional barriers
41 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
43 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
44 parameter (maxtor_kcc=6,maxval_kcc=6)
45 c Max number of new valence-angle (only) terms
47 parameter (maxang_kcc=36)
48 c Max number of torsional terms in SCCOR
50 parameter (maxterm_sccor=6)
51 C Max. number of residue types and parameters in expressions for
52 C virtual-bond angle bending potentials
53 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
54 & maxsingle,maxdouble,mmaxtheterm
55 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
56 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
57 & mmaxtheterm=maxtheterm)
58 C Max. number of lobes in SC distribution
61 C Max. number of S-S bridges
64 C Max. number of dihedral angle constraints
66 parameter (maxdih_constr=maxres)
67 C Max. number of energy components
69 parameter (max_ene=31)
70 C Maximum number of bins in SAXS restraints
72 parameter (MaxSAXS=1000)
73 C Maximum number of templates in homology-modeling restraints
75 parameter(max_template=50)
76 c Maximum number of clusters of templates containing same fragments
78 parameter(maxclust=1000)
79 C Max. number of temperatures
82 C Maximum number of SC local term fitting function coefficiants
84 parameter (maxsccoef=65)
85 C Maximum number of terms in SC bond-stretching potential
87 parameter (maxbondterm=3)