integer nlob,loc_start,loc_end,ithet_start,ithet_end,
& iphi_start,iphi_end,itau_start,itau_end
C Parameters of the virtual-bond-angle probability distribution
- common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp),
- & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp),
- & sigc0(ntyp)
+ common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1)
+ & ,bthet(2,-ntyp:ntyp,-1:1,-1:1),
+ & polthet(0:3,-ntyp:ntyp),gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),
+ &sig0(-ntyp:ntyp), sigc0(-ntyp:ntyp)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
- & ithetyp(ntyp1),nntheterm
- double precision aa0thet(maxthetyp1,maxthetyp1,maxthetyp1),
- & aathet(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1),
- & bbthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ccthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ddthet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & eethet(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1,maxthetyp1),
- & ffthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1),
- & ggthet(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1,
- & maxthetyp1)
+ & ithetyp(-ntyp1:ntyp1),nntheterm
+ double precision aa0thet(-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & aathet(maxtheterm,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & bbthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ccthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ddthet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & eethet(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
+ & ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+ & ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2)
common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
& ffthet,
& ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
& ndouble,nntheterm
C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
- & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1),
+ & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
+ & dsc0(ntyp1),
& nlob(ntyp1)
C Virtual-bond lenghts
common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0