--- /dev/null
+********************************************************************************
+* Settings for the program of united-residue peptide simulation in real space *
+* *
+* ------- As of 6/23/01 ----------- *
+* *
+********************************************************************************
+c implicit real*8 (a-h,o-z)
+C Max. number of processors.
+c parameter (maxprocs=128)
+C Max. number of fine-grain processors
+c parameter (max_fg_procs=maxprocs)
+C Max. number of coarse-grain processors
+c parameter (max_cg_procs=maxprocs)
+C Max. number of AA residues
+ integer maxres
+ parameter (maxres=250)
+c parameter (maxres=400)
+C Appr. max. number of interaction sites
+ integer maxres2
+ parameter (maxres2=2*maxres)
+C Max. number of variables
+ integer maxvar
+ parameter (maxvar=4*maxres)
+C Max. number of groups of interactions that a given SC is involved in
+ integer maxint_gr
+ parameter (maxint_gr=2)
+C Max. number of derivatives of virtual-bond and side-chain vectors in theta
+C or phi.
+ integer maxdim
+ parameter (maxdim=(maxres-1)*(maxres-2)/2)
+C Max. number of SC contacts
+ integer maxcont
+ parameter (maxcont=12*maxres)
+C Max. number of contacts per residue
+ integer maxconts
+ parameter (maxconts=maxres)
+C Number of AA types (at present only natural AA's will be handled
+ integer ntyp,ntyp1
+ parameter (ntyp=20,ntyp1=ntyp+1)
+ integer nntyp
+ parameter (nntyp=ntyp*(ntyp+1)/2)
+C Max. number of types of dihedral angles & multiplicity of torsional barriers
+C and the number of terms in double torsionals
+ integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
+ parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
+c Max number of torsional terms in SCCOR
+ integer maxterm_sccor
+ parameter (maxterm_sccor=6)
+C Max. number of residue types and parameters in expressions for
+C virtual-bond angle bending potentials
+ integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
+ & maxsingle,maxdouble,mmaxtheterm
+ parameter (maxthetyp=3,maxthetyp1=maxthetyp+1,maxtheterm=20,
+ & maxtheterm2=6,maxtheterm3=4,maxsingle=6,maxdouble=4,
+ & mmaxtheterm=maxtheterm)
+C Max. number of lobes in SC distribution
+ integer maxlob
+ parameter (maxlob=4)
+C Max. number of S-S bridges
+ integer maxss
+ parameter (maxss=20)
+C Max. number of dihedral angle constraints
+ integer maxdih_constr
+ parameter (maxdih_constr=maxres)
+C Max. number of patterns in the pattern database
+ integer maxseq
+ parameter (maxseq=1000)
+C Max. number of residues in a peptide in the database
+ integer maxres_base
+ parameter (maxres_base=1000)
+C Max. number of threading attempts
+ integer maxthread
+ parameter (maxthread=2000)
+C Max. number of move types in MCM
+ integer maxmovetype
+ parameter (maxmovetype=4)
+C Max. number of stored confs. in MC/MCM simulation
+ integer maxsave
+ parameter (maxsave=2000)
+C Max. number of conformations in Master's cache array
+ integer max_cache
+ parameter (max_cache=1000)
+C Max. number of conformations in the pool
+ integer max_pool
+ parameter (max_pool=1000)
+C Number of threads in deformation
+ integer max_thread,max_thread2
+ parameter (max_thread=40,max_thread2=2*max_thread)
+C Number of steps in DSM
+ integer max_step
+ parameter (max_step=1)
+C Number of structures to compare at t=0
+ integer max_threadss,max_threadss2
+ parameter (max_threadss=80,max_threadss2=2*max_threadss)
+C Maxmimum number of angles per residue
+ integer mxang
+ parameter (mxang=4)
+C Maximum number of groups of angles
+ integer mxgr
+ parameter (mxgr=2*maxres)
+C Maximum number of chains
+ integer mxch
+ parameter (mxch=1)
+C Maximum number of generated conformations
+ integer mxio
+ parameter (mxio=1000)
+C Maximum number of seed
+ integer max_seed
+ parameter (max_seed=100)
+C Maximum number of structures for ZSCORE for each protein
+ integer maxzs
+ parameter (maxzs=2)
+C Maximum number of structures stored for comparison for ZSCORE for each protein
+ integer maxzs1
+ parameter (maxzs1=6)
+C Maximum number of proteins for ZSCORE
+ integer maxprotzs
+ parameter (maxprotzs=1)
+C Maximum number of conf in rmsdbank
+ integer maxrmsdb
+ parameter (maxrmsdb=110)
+C Maximum number of bankt conformations
+ integer mxiot
+ parameter (mxiot=mxio)
+c Maximum number of conformations in MCMF
+ integer maxstr_mcmf
+ parameter (maxstr_mcmf=800)
+c Maximum number of families in MCMF
+ integer maxfam_p
+ parameter (maxfam_p=20)
+c Maximum number of structures in family in MCMF
+ integer maxstr_fam
+ parameter (maxstr_fam=40)
+C Maximum number of threads in MCMF
+ integer maxthread_mcmf
+ parameter (maxthread_mcmf=10)
+C Maximum number of SC local term fitting function coefficiants
+ integer maxsccoef
+ parameter (maxsccoef=65)
+C Maximum number of terms in SC bond-stretching potential
+ integer maxbondterm
+ parameter (maxbondterm=3)
projects / unres.git / blobdiff