update

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

diff --git a/source/cluster/wham/src-M/DIMENSIONS b/source/cluster/wham/src-M/DIMENSIONS
index e7a002b..ec15031 100644 (file)
--- a/source/cluster/wham/src-M/DIMENSIONS
+++ b/source/cluster/wham/src-M/DIMENSIONS
@@ -9,7 +9,7 @@ C Max. number of processors.
       parameter (maxprocs=16)
 C Max. number of AA residues
       integer maxres,maxres2
-      parameter (maxres=650)
+      parameter (maxres=1600)
 C Appr. max. number of interaction sites
       parameter (maxres2=2*maxres)
 C Max. number of variables
@@ -30,13 +30,18 @@ C Max. number of contacts per residue
       parameter (maxconts=maxres)
 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)
 C Max. number of types of dihedral angles & multiplicity of torsional barriers
-      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,
@@ -60,7 +65,7 @@ C Max number of symetric chains
       parameter (maxperm=120)
 C Max. number of energy components
       integer max_ene
-      parameter (max_ene=21)
+      parameter (max_ene=25)
 C Max. number of temperatures
       integer maxt
       parameter (maxT=5)