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critical change for outer field potential -debug off
[unres.git]
/
source
/
unres
/
src_MD-M
/
DIMENSIONS
diff --git
a/source/unres/src_MD-M/DIMENSIONS
b/source/unres/src_MD-M/DIMENSIONS
index
4c9a85c
..
b14b323
100644
(file)
--- a/
source/unres/src_MD-M/DIMENSIONS
+++ b/
source/unres/src_MD-M/DIMENSIONS
@@
-16,7
+16,7
@@
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=600)
+ parameter (maxres=800)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
@@
-40,9
+40,9
@@
C Max. number of SC contacts
integer maxcont
parameter (maxcont=12*maxres)
C Max. number of contacts per residue
integer maxcont
parameter (maxcont=12*maxres)
C Max. number of contacts per residue
- integer maxconts
+ integer maxconts,maxcontsshi
parameter (maxconts=maxres)
parameter (maxconts=maxres)
-c parameter (maxconts=50)
+ parameter (maxcontsshi=50)
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)
@@
-140,3
+140,6
@@
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)
C to master; depends on nstex / ntwx ratio
integer max_cache_traj
parameter (max_cache_traj=10)
+C NOSE-HOOVER
+ integer maxmnh,maxyosh
+ parameter(maxmnh=10,maxyosh=5)