update

[unres.git] / source / wham / src-M / DIMENSIONS

diff --git a/source/wham/src-M/DIMENSIONS b/source/wham/src-M/DIMENSIONS
index c41916e..72c8963 100644 (file)
--- a/source/wham/src-M/DIMENSIONS
+++ b/source/wham/src-M/DIMENSIONS
@@ -14,13 +14,14 @@ c      parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
 c      parameter (maxres=250)
-      parameter (maxres=100)
+      parameter (maxres=1600)
 C Appr. max. number of interaction sites
       integer maxres2
       parameter (maxres2=2*maxres)
 C Max number of symetries
        integer maxsym,maxperm
-       parameter (maxsym=5,maxperm=120)
+       parameter (maxsym=12,maxperm=120)
+c       parameter (maxsym=1,maxperm=1)
 C Max. number of variables
       integer maxvar
       parameter (maxvar=4*maxres)
@@ -31,24 +32,32 @@ 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      parameter (maxdim=10000)
 C Max. number of SC contacts
       integer maxcont
       parameter (maxcont=12*maxres)
+c      parameter (maxcont=4*maxres)
 C Max. number of contacts per residue
       integer maxconts
       parameter (maxconts=maxres)
+c      parameter (maxconts=10)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1
-      parameter (ntyp=20,ntyp1=ntyp+1)
+      parameter (ntyp=24,ntyp1=ntyp+1)
       integer nntyp
       parameter (nntyp=ntyp*(ntyp+1)/2)
 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
+      integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2,maxtor_kcc,
+     & maxval_kcc
       parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
+      parameter (maxtor_kcc=6,maxval_kcc=6)
+c Max number of new valence-angle (only) terms
+      integer maxang_kcc
+      parameter (maxang_kcc=36)
 c Max number of torsional terms in SCCOR
       integer maxterm_sccor
-      parameter (maxterm_sccor=3)
+      parameter (maxterm_sccor=6)
 C Max. number of residue types and parameters in expressions for
 C virtual-bond angle bending potentials
       integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,