X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FDIMENSIONS;h=3c2c92443bc9e913ed08659468eac1e20ecea65c;hb=4627052ad84994541a6f518b197289553d91edc0;hp=137b45d11cb06e7647c638444c6c905d2aa19f57;hpb=ab8dbd25cdc7c85b02714408f6db51aae86153ed;p=unres.git diff --git a/source/unres/src-HCD-5D/DIMENSIONS b/source/unres/src-HCD-5D/DIMENSIONS index 137b45d..3c2c924 100644 --- a/source/unres/src-HCD-5D/DIMENSIONS +++ b/source/unres/src-HCD-5D/DIMENSIONS @@ -16,7 +16,8 @@ C Max. number of coarse-grain processors parameter (max_cg_procs=maxprocs) C Max. number of AA residues integer maxres - parameter (maxres=10000) +c parameter (maxres=70000) + parameter (maxres=1000) C Max. number of AA residues per chain integer maxres_chain parameter (maxres_chain=1200) @@ -30,9 +31,10 @@ C Appr. max. number of interaction sites & mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2) C Max number of symetric chains integer maxchain - parameter (maxchain=50) + parameter (maxchain=250) integer maxperm - parameter (maxperm=120) +c parameter (maxperm=5040) + parameter (maxperm=3628800) C Max. number of variables integer maxvar parameter (maxvar=6*maxres) @@ -42,8 +44,8 @@ C Max. number of groups of interactions that a given SC is involved in C Max. number of derivatives of virtual-bond and side-chain vectors in theta C or phi. integer maxdim -c parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2) - parameter (maxdim=(maxres-1)*(maxres-2)/2) + parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2) +c parameter (maxdim=(maxres-1)*(maxres-2)/2) C Max. number of SC contacts integer maxcont parameter (maxcont=12*maxres) @@ -53,7 +55,7 @@ C Max. number of contacts per residue c parameter (maxconts=50) C Max. number of interactions within cutoff per residue integer maxint_res - parameter (maxint_res=200) + parameter (maxint_res=250) C Max. number od residues within distance cufoff from a given residue to C include in template-based/contact distance restraints. integer maxcont_res