!-----------------------------------------------------------------------------
! Max. number of types of dihedral angles & multiplicity of torsional barriers
! and the number of terms in double torsionals
- integer,parameter :: maxtor=4,maxterm=10,maxlor=3
+ integer,parameter :: maxlor=3,maxterm=10 !maxtor=4
integer,parameter :: maxtermd_1=8,maxtermd_2=8
!-----------------------------------------------------------------------------
! Max. number of groups of interactions that a given SC is involved in
!-----------------------------------------------------------------------------
! Max. number of residue types and parameters in expressions for
! virtual-bond angle bending potentials
- integer,parameter :: maxthetyp=3,maxthetyp1=maxthetyp+1
- integer,parameter :: maxtheterm=20
- integer,parameter :: maxtheterm2=6,maxtheterm3=4
- integer,parameter :: maxsingle=6,maxdouble=4
- integer,parameter :: mmaxtheterm=maxtheterm
+! integer,parameter :: maxthetyp=3,maxthetyp1=maxthetyp+1
+! integer,parameter :: maxtheterm=20
+! integer,parameter :: maxtheterm2=6,maxtheterm3=4
+! integer,parameter :: maxsingle=6,maxdouble=4
+! integer,parameter :: mmaxtheterm=maxtheterm
!-----------------------------------------------------------------------------
! Max number of torsional terms in SCCOR
integer,parameter :: maxterm_sccor=7000
! integer,parameter :: maxlob=4 in geometry
!-----------------------------------------------------------------------------
! Max. number of S-S bridges
- integer,parameter :: maxss=20
+! integer,parameter :: maxss=20
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! commom.control
! common /cntrl/
integer :: modecalc,iscode,indpdb,indback,indphi,iranconf,&
- icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr
+ icheckgrad,iprint,i2ndstr,mucadyn,constr_dist,symetr,shield_mode,&
+ tubemode,genconstr,afmlog,selfguide
logical :: minim,refstr,pdbref,overlapsc,&
energy_dec,sideadd,lsecondary,read_cart,unres_pdb,&
vdisulf,searchsc,lmuca,dccart,extconf,out1file,&
- gnorm_check,gradout,split_ene
+ gnorm_check,gradout,split_ene,with_theta_constr,protein,ions,nucleic
#ifdef CLUSTER
integer :: iopt,nend,nstart,outpdb,outmol2 !cluster
logical :: punch_dist,print_dist,lside,lprint_cart,lprint_int,&
!-----------------------------------------------------------------------------
! common.spitele
! common /splitele/
- real(kind=8) :: r_cut,rlamb
+ real(kind=8) :: r_cut,rlamb,r_cut_ele,rlamb_ele
!-----------------------------------------------------------------------------
! common.time1
! FOUND_NAN - set by calcf to stop sumsl via stopx
integer,parameter :: MaxMoveType = 4
!-----------------------------------------------------------------------------
! Max. number of processors.
- integer,parameter :: maxprocs=2048
+! integer,parameter :: maxprocs=2048
!el integer,parameter :: maxprocs=4200
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------