parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
-c parameter (maxres=3300)
- parameter (maxres=1200)
+c parameter (maxres=70000)
+ parameter (maxres=1000)
+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)
+ 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)
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)
+ 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)
integer maxconts
parameter (maxconts=maxres)
c parameter (maxconts=50)
+C Max. number of interactions within cutoff per residue
+ integer maxint_res
+ 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
+ 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)
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)
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)