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=16)
10 C Max. number of AA residues
11 integer maxres,maxres2
12 c parameter (maxres=3300)
13 parameter (maxres=1200)
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 derivatives of virtual-bond and side-chain vectors in theta
25 parameter (maxdim=(maxres-1)*(maxres-2)/2)
26 C Max. number of SC contacts
28 parameter (maxcont=12*maxres)
29 C Max. number of contacts per residue
31 parameter (maxconts=maxres)
32 C Number of AA types (at present only natural AA's will be handled
34 parameter (ntyp=24,ntyp1=ntyp+1)
35 C Max. number of types of dihedral angles & multiplicity of torsional barriers
36 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
38 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
39 parameter (maxtor_kcc=6,maxval_kcc=6)
40 c Max number of new valence-angle (only) terms
42 parameter (maxang_kcc=36)
43 c Max number of torsional terms in SCCOR
45 parameter (maxterm_sccor=6)
46 C Max. number of residue types and parameters in expressions for
47 C virtual-bond angle bending potentials
48 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
49 & maxsingle,maxdouble,mmaxtheterm
50 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
51 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
52 & mmaxtheterm=maxtheterm)
53 C Max. number of lobes in SC distribution
56 C Max. number of S-S bridges
59 C Max. number of dihedral angle constraints
61 parameter (maxdih_constr=maxres)
62 C Max number of symetric chains
66 parameter (maxperm=120)
67 C Max. number of energy components
69 parameter (max_ene=26)
70 C Maximum number of bins in SAXS restraints
72 parameter (MaxSAXS=1000)
73 C Max. number of temperatures
76 C Maximum number of SC local term fitting function coefficiants
78 parameter (maxsccoef=65)
79 C Maximum number of terms in SC bond-stretching potential
81 parameter (maxbondterm=3)