X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FDIMENSIONS;fp=source%2Funres%2Fsrc_CSA_DiL%2FDIMENSIONS;h=0000000000000000000000000000000000000000;hp=3225a09023132a832b3421a93af5822d970589ea;hb=de4bc5453ea46e111d936cb85e1758ed21c08fcd;hpb=b75425747e3e2b448ca5e0ef8367712e1f339124 diff --git a/source/unres/src_CSA_DiL/DIMENSIONS b/source/unres/src_CSA_DiL/DIMENSIONS deleted file mode 100644 index 3225a09..0000000 --- a/source/unres/src_CSA_DiL/DIMENSIONS +++ /dev/null @@ -1,139 +0,0 @@ -******************************************************************************** -* 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)