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Adam's unres update
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
DIMENSIONS
diff --git
a/source/unres/src-HCD-5D/DIMENSIONS
b/source/unres/src-HCD-5D/DIMENSIONS
index
4236776
..
3c2c924
100644
(file)
--- a/
source/unres/src-HCD-5D/DIMENSIONS
+++ b/
source/unres/src-HCD-5D/DIMENSIONS
@@
-16,7
+16,8
@@
C Max. number of coarse-grain processors
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
- parameter (maxres=20000)
+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 AA residues per chain
integer maxres_chain
parameter (maxres_chain=1200)
@@
-30,9
+31,10
@@
C Appr. max. number of interaction sites
& mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2)
C Max number of symetric chains
integer maxchain
& mmaxres2_chain=maxres2_chain*(maxres2_chain+1)/2)
C Max number of symetric chains
integer maxchain
- parameter (maxchain=50)
+ parameter (maxchain=250)
integer maxperm
integer maxperm
- parameter (maxperm=5040)
+c parameter (maxperm=5040)
+ parameter (maxperm=3628800)
C Max. number of variables
integer maxvar
parameter (maxvar=6*maxres)
C Max. number of variables
integer maxvar
parameter (maxvar=6*maxres)
@@
-42,8
+44,8
@@
C Max. number of groups of interactions that a given SC is involved in
C Max. number of derivatives of virtual-bond and side-chain vectors in theta
C or phi.
integer maxdim
C Max. number of derivatives of virtual-bond and side-chain vectors in theta
C or phi.
integer maxdim
-c parameter (maxdim=(maxres_chain-1)*(maxres_chain-2)/2)
- 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)
C Max. number of SC contacts
integer maxcont
parameter (maxcont=12*maxres)
@@
-60,8
+62,7
@@
C include in template-based/contact distance restraints.
parameter (maxcont_res=200)
C Max. number of distance/contact-distance restraints
integer maxdim_cont
parameter (maxcont_res=200)
C Max. number of distance/contact-distance restraints
integer maxdim_cont
-c parameter (maxdim_cont=maxres*maxcont_res)
- parameter (maxdim_cont=maxres*1000)
+ 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 Number of AA types (at present only natural AA's will be handled
integer ntyp,ntyp1
parameter (ntyp=24,ntyp1=ntyp+1)