dfa & cluster

[unres.git] / source / cluster / wham / src-HCD-5D / DIMENSIONS

diff --git a/source/cluster/wham/src-HCD-5D/DIMENSIONS b/source/cluster/wham/src-HCD-5D/DIMENSIONS
index 9278d56..247819a 100644 (file)
--- a/source/cluster/wham/src-HCD-5D/DIMENSIONS
+++ b/source/cluster/wham/src-HCD-5D/DIMENSIONS
@@ -9,8 +9,11 @@ C Max. number of processors.
       parameter (maxprocs=48)
 C Max. number of AA residues
       integer maxres,maxres2
+c      parameter (maxres=1200)
       parameter (maxres=5000)
-c      parameter (maxres=3300)
+C Max. number of cysteines and other bridging residues
+      integer max_cyst
+      parameter (max_cyst=100)
 C Appr. max. number of interaction sites
       parameter (maxres2=2*maxres)
 C Max. number of variables
@@ -23,7 +26,7 @@ C Max number of symetric chains
       integer maxchain
       parameter (maxchain=50)
       integer maxperm
-      parameter (maxperm=120)
+      parameter (maxperm=5040)
 C Max. number of derivatives of virtual-bond and side-chain vectors in theta
 C or phi.
       integer maxdim
@@ -34,6 +37,16 @@ C Max. number of SC contacts
 C Max. number of contacts per residue
       integer maxconts
       parameter (maxconts=maxres)
+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)