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 parameter (maxres=1600)
13 C Appr. max. number of interaction sites
14 parameter (maxres2=2*maxres)
15 C Max. number of variables
17 parameter (maxvar=4*maxres)
18 C Max. number of groups of interactions that a given SC is involved in
20 parameter (maxint_gr=2)
21 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
24 parameter (maxdim=(maxres-1)*(maxres-2)/2)
25 C Max. number of SC contacts
27 parameter (maxcont=12*maxres)
28 C Max. number of contacts per residue
30 parameter (maxconts=maxres)
31 C Number of AA types (at present only natural AA's will be handled
33 parameter (ntyp=24,ntyp1=ntyp+1)
34 C Max. number of types of dihedral angles & multiplicity of torsional barriers
35 integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
37 parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
38 parameter (maxtor_kcc=6,maxval_kcc=6)
39 c Max number of new valence-angle (only) terms
41 parameter (maxang_kcc=36)
42 c Max number of torsional terms in SCCOR
44 parameter (maxterm_sccor=6)
45 C Max. number of residue types and parameters in expressions for
46 C virtual-bond angle bending potentials
47 integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
48 & maxsingle,maxdouble,mmaxtheterm
49 parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
50 & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
51 & mmaxtheterm=maxtheterm)
52 C Max. number of lobes in SC distribution
55 C Max. number of S-S bridges
58 C Max. number of dihedral angle constraints
60 parameter (maxdih_constr=maxres)
61 C Max number of symetric chains
65 parameter (maxperm=120)
66 C Max. number of energy components
68 parameter (max_ene=25)
69 C Max. number of temperatures
72 C Maximum number of SC local term fitting function coefficiants
74 parameter (maxsccoef=65)
75 C Maximum number of terms in SC bond-stretching potential
77 parameter (maxbondterm=3)