+++ /dev/null
-********************************************************************************
-* Settings for the program of united-residue peptide simulation in real space *
-* *
-* ------- As of 6/23/01 ----------- *
-* *
-********************************************************************************
-C Max. number of processors.
- parameter (maxprocs=4100)
-C Max. number of fine-grain processors
- parameter (max_fg_procs=maxprocs)
-C Max. number of coarse-grain processors
- parameter (max_cg_procs=maxprocs)
-C Max. number of AA residues
- parameter (maxres=150)
-C Appr. max. number of interaction sites
- parameter (maxres2=2*maxres,maxres6=6*maxres)
- parameter (mmaxres6=(maxres6*(maxres6+1)/2))
-C Max. number of variables
- parameter (maxvar=6*maxres)
-C Max. number of groups of interactions that a given SC is involved in
- parameter (maxint_gr=2)
-C Max. number of derivatives of virtual-bond and side-chain vectors in theta
-C or phi.
- parameter (maxdim=(maxres-1)*(maxres-2)/2)
-C Max. number of SC contacts
- parameter (maxcont=12*maxres)
-C Max. number of contacts per residue
- parameter (maxconts=maxres)
-C Number of AA types (at present only natural AA's will be handled
- 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
- parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
-C Max. number of lobes in SC distribution
- parameter (maxlob=4)
-C Max. number of S-S bridges
- parameter (maxss=20)
-C Max. number of dihedral angle constraints
- parameter (maxdih_constr=maxres)
-C Max. number of patterns in the pattern database
- parameter (maxseq=10)
-C Max. number of residues in a peptide in the database
- parameter (maxres_base=10)
-C Max. number of threading attempts
- parameter (maxthread=20)
-C Max. number of move types in MCM
- parameter (maxmovetype=4)
-C Max. number of stored confs. in MC/MCM simulation
- parameter (maxsave=20)
-C Max. number of energy intervals
- parameter (max_ene=10)
-C Max. number of conformations in Master's cache array
- parameter (max_cache=10)
-C Max. number of conformations in the pool
- parameter (max_pool=10)
-C Number of energy components
- parameter (n_ene=21,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
- parameter (mxang=4)
-C Maximum number of groups of angles
- parameter (mxgr=2*maxres)
-C Maximum number of chains
- parameter (mxch=1)
-C Maximum number of generated conformations
- parameter (mxio=2)
-C Maximum number of n7 generated conformations
- parameter (mxio2=2)
-C Maximum number of moves (n1-n8)
- parameter (mxmv=18)
-C Maximum number of seed
- parameter (max_seed=1)
-C Maximum number of timesteps for which stochastic MD matrices can be stored
- integer maxflag_stoch
- parameter (maxflag_stoch=0)