+++ /dev/null
-********************************************************************************
-* Settings for the program of united-residue peptide simulation in real space *
-* *
-* ------- As of 6/23/01 ----------- *
-* *
-********************************************************************************
-C Max. number of processors.
- integer maxprocs
- parameter (maxprocs=2048)
-C Max. number of fine-grain processors
- integer max_fg_procs
-c parameter (max_fg_procs=maxprocs)
- parameter (max_fg_procs=512)
-C Max. number of coarse-grain processors
- integer max_cg_procs
- parameter (max_cg_procs=maxprocs)
-C Max. number of AA residues
- integer maxres
- parameter (maxres=800)
-C Appr. max. number of interaction sites
- integer maxres2,maxres6,mmaxres2
- parameter (maxres2=2*maxres,maxres6=6*maxres)
- parameter (mmaxres2=(maxres2*(maxres2+1)/2))
-C Max. number of variables
- integer maxvar
- parameter (maxvar=6*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/4)
-c parameter (maxconts=50)
-C Number of AA types (at present only natural AA's will be handled
- integer ntyp,ntyp1
- parameter (ntyp=20,ntyp1=ntyp+1)
-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 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 torsional terms in SCCOR
- integer maxterm_sccor
- parameter (maxterm_sccor=3)
-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=10)
-C Max. number of residues in a peptide in the database
- integer maxres_base
- parameter (maxres_base=10)
-C Max. number of threading attempts
- integer maxthread
- parameter (maxthread=20)
-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=20)
-C Max. number of energy intervals
- integer max_ene
- parameter (max_ene=10)
-C Max. number of conformations in Master's cache array
- integer max_cache
- parameter (max_cache=10)
-C Max. number of conformations in the pool
- integer max_pool
- parameter (max_pool=10)
-C Number of energy components
- integer n_ene,n_ene2
- parameter (n_ene=27,n_ene2=2*n_ene)
-C Number of threads in deformation
- integer max_thread,max_thread2
- parameter (max_thread=4,max_thread2=2*max_thread)
-C Number of structures to compare at t=0
- integer max_threadss,max_threadss2
- parameter (max_threadss=8,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 n7 generated conformations
- integer mxio2
- parameter (mxio2=100)
-C Maximum number of moves (n1-n8)
- integer mxmv
- parameter (mxmv=18)
-C Maximum number of seed
- integer max_seed
- parameter (max_seed=200)
-C Maximum number of timesteps for which stochastic MD matrices can be stored
- integer maxflag_stoch
- parameter (maxflag_stoch=0)
-C Maximum number of backbone fragments in restraining
- integer maxfrag_back
- parameter (maxfrag_back=4)
-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)
-C Maximum number of conformation stored in cache on each CPU before sending
-C to master; depends on nstex / ntwx ratio
- integer max_cache_traj
- parameter (max_cache_traj=10)
-C Nose-Hoover chain - chain length and order of Yoshida algorithm
- integer maxmnh,maxyosh
- parameter(maxmnh=10,maxyosh=5)
projects / unres.git / blobdiff