X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2FDIMENSIONS.2100;fp=source%2Funres%2Fsrc_MD-M-newcorr%2FDIMENSIONS.2100;h=ea1d287146f58858ec773c5538aefbdd0fdad189;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git

diff --git a/source/unres/src_MD-M-newcorr/DIMENSIONS.2100 b/source/unres/src_MD-M-newcorr/DIMENSIONS.2100
new file mode 100644
index 0000000..ea1d287
--- /dev/null
+++ b/source/unres/src_MD-M-newcorr/DIMENSIONS.2100
@@ -0,0 +1,80 @@
+********************************************************************************
+* 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)