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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=800)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
integer maxcont
parameter (maxcont=12*maxres)
C Max. number of contacts per residue
- integer maxconts
- parameter (maxconts=maxres/4)
-c parameter (maxconts=50)
+ integer maxconts,maxcontsshi
+ parameter (maxconts=maxres)
+ 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 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,maxtermkcc
parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8)
+ parameter (maxtermkcc=40)
C Max. number of residue types and parameters in expressions for
C virtual-bond angle bending potentials
integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3,
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)
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)