X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FDIMENSIONS;h=29c29b5957992a9c6845ddcef3d30a5f6fbe4b8b;hb=3a2758de24121fb0f72bd604e2163b7a4b73a27e;hp=d9992afa69c6335c14f3e336bedbb865bd36095d;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index d9992af..29c29b5 100644
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -6,17 +6,17 @@
 ********************************************************************************
 C Max. number of processors.
       integer maxprocs
-      parameter (maxprocs=2048)
+      parameter (maxprocs=1028)
 C Max. number of fine-grain processors
       integer max_fg_procs
 c      parameter (max_fg_procs=maxprocs)
-      parameter (max_fg_procs=512)
+      parameter (max_fg_procs=256)
 C Max. number of coarse-grain processors
       integer max_cg_procs
       parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=1200)
+      parameter (maxres=1000)
 C Appr. max. number of interaction sites
       integer maxres2,maxres6,mmaxres2
       parameter (maxres2=2*maxres,maxres6=6*maxres)
@@ -28,7 +28,7 @@ C Max number of symetric chains
       parameter (maxperm=120) 
 C Max. number of variables
       integer maxvar
-      parameter (maxvar=4*maxres)
+      parameter (maxvar=6*maxres)
 C Max. number of groups of interactions that a given SC is involved in
       integer maxint_gr
       parameter (maxint_gr=2)
@@ -41,11 +41,11 @@ C Max. number of SC contacts
       parameter (maxcont=12*maxres)
 C Max. number of contacts per residue
       integer maxconts
-      parameter (maxconts=maxres/4)
+      parameter (maxconts=maxres)
 c      parameter (maxconts=50)
 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
 C and the number of terms in double torsionals
       integer maxtor,maxterm,maxlor,maxtermd_1,maxtermd_2
@@ -59,13 +59,13 @@ C virtual-bond angle bending potentials
      & mmaxtheterm=maxtheterm)
 c Max number of torsional terms in SCCOR
       integer maxterm_sccor
-      parameter (maxterm_sccor=3)
+      parameter (maxterm_sccor=6)
 C Max. number of lobes in SC distribution
       integer maxlob
       parameter (maxlob=4)
 C Max. number of S-S bridges
       integer maxss
-      parameter (maxss=20)
+      parameter (maxss=60)
 C Max. number of dihedral angle constraints
       integer maxdih_constr
       parameter (maxdih_constr=maxres)
@@ -95,7 +95,7 @@ C Max. number of conformations in the pool
       parameter (max_pool=10)
 C Number of energy components
       integer n_ene,n_ene2
-      parameter (n_ene=21,n_ene2=2*n_ene)
+      parameter (n_ene=25,n_ene2=2*n_ene)
 C Number of threads in deformation
       integer max_thread,max_thread2
       parameter (max_thread=4,max_thread2=2*max_thread)     
@@ -138,4 +138,10 @@ C Maximum number of terms in SC bond-stretching potential
 C Maximum number of conformation stored in cache on each CPU before sending
 C to master; depends on nstex / ntwx ratio
       integer max_cache_traj
-      parameter (max_cache_traj=10)
+      parameter (max_cache_traj=200)
+C Maximum number of templates in homology-modeling restraints
+      integer max_template
+      parameter(max_template=25)
+C Maximum number of bins in SAXS restraints
+      integer MaxSAXS
+      parameter (MaxSAXS=1000)