X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FDIMENSIONS;h=137b45d11cb06e7647c638444c6c905d2aa19f57;hb=1441ec2b7d68b4fd94014649e4bd9574db0bfc36;hp=0ef91733821f053d598402ac098054d97caf3843;hpb=020e579626d686ec20ecd9f0cc4c8313f474e152;p=unres.git diff --git a/source/unres/src-HCD-5D/DIMENSIONS b/source/unres/src-HCD-5D/DIMENSIONS index 0ef9173..137b45d 100644 --- a/source/unres/src-HCD-5D/DIMENSIONS +++ b/source/unres/src-HCD-5D/DIMENSIONS @@ -16,12 +16,18 @@ C Max. number of coarse-grain processors parameter (max_cg_procs=maxprocs) C Max. number of AA residues integer maxres -c parameter (maxres=3300) - parameter (maxres=1200) + parameter (maxres=10000) +C Max. number of AA residues per chain + integer maxres_chain + parameter (maxres_chain=1200) +C Max. number of cysteines and other bridging residues + integer max_cyst + parameter (max_cyst=100) C Appr. max. number of interaction sites - integer maxres2,maxres6,mmaxres2 + integer maxres2,maxres6,maxres2_chain,mmaxres2_chain parameter (maxres2=2*maxres,maxres6=6*maxres) - parameter (mmaxres2=(maxres2*(maxres2+1)/2)) + parameter (maxres2_chain=2*maxres_chain, + & mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2) C Max number of symetric chains integer maxchain parameter (maxchain=50) @@ -36,6 +42,7 @@ 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) C Max. number of SC contacts integer maxcont @@ -44,6 +51,16 @@ C Max. number of contacts per residue integer maxconts parameter (maxconts=maxres) c parameter (maxconts=50) +C Max. number of interactions within cutoff per residue + integer maxint_res + parameter (maxint_res=200) +C Max. number od residues within distance cufoff from a given residue to +C include in template-based/contact distance restraints. + integer maxcont_res + parameter (maxcont_res=200) +C Max. number of distance/contact-distance restraints + integer maxdim_cont + parameter (maxdim_cont=maxres*maxcont_res) C Number of AA types (at present only natural AA's will be handled integer ntyp,ntyp1 parameter (ntyp=24,ntyp1=ntyp+1) @@ -69,9 +86,10 @@ c Max number of torsional terms in SCCOR C Max. number of lobes in SC distribution integer maxlob parameter (maxlob=4) -C Max. number of S-S bridges +C Max. number of S-S bridges and other links integer maxss - parameter (maxss=20) +c parameter (maxss=20) + parameter (maxss=max_cyst*(max_cyst-1)/2) C Max. number of dihedral angle constraints integer maxdih_constr parameter (maxdih_constr=maxres) @@ -150,7 +168,7 @@ C Maximum number of bins in SAXS restraints parameter (MaxSAXS=1000) C Maximum number of templates in homology-modeling restraints integer max_template - parameter(max_template=25) + parameter(max_template=50) c Maximum number of clusters of templates containing same fragments integer maxclust parameter(maxclust=1000)