X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD_DFA%2FDIMENSIONS.2100;fp=source%2Funres%2Fsrc_MD_DFA%2FDIMENSIONS.2100;h=0000000000000000000000000000000000000000;hb=664d495e70d14eed4e97f7b8efd2e107dee2fd4e;hp=ea1d287146f58858ec773c5538aefbdd0fdad189;hpb=77276d5043cefaf512451c3ad9f669ed22b90d04;p=unres.git

diff --git a/source/unres/src_MD_DFA/DIMENSIONS.2100 b/source/unres/src_MD_DFA/DIMENSIONS.2100
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-********************************************************************************
-* Settings for the program of united-residue peptide simulation in real space  *
-*                                                                              *
-*                -------  As of 6/23/01 -----------                            *
-*                                                                              *
-********************************************************************************
-C Max. number of processors.
-      parameter (maxprocs=2100)
-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)