double precision a0thet,athet,bthet,polthet,gthet,theta0,sig0,
- & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2,
- & vbl_cis,vbl0,vbld_inv
- integer nlob,loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end
+ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0
+ integer nlob
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)
-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)
- common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
- & ffthet,
- & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
- & ndouble,nntheterm
+ 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 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 Parameters of ab initio-derived potential of virtual-bond-angle bending
+ integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
+ & ithetyp(-ntyp1:ntyp1),nntheterm
+ common /theta_abinitio/ 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),
+ & ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
+ & ndouble,nntheterm
+
+ double precision aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+ & ffthet,
+ & ggthet
C Virtual-bond lenghts
+ double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
+ integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
+ & iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+ & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+ & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+ & iint_end,iphi1_start,iphi1_end,itau_start,itau_end
common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0
common /indices/ loc_start,loc_end,ithet_start,ithet_end,
- & iphi_start,iphi_end
+ & iphi_start,iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
+ & ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
+ & iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
+ & iint_end,iphi1_start,iphi1_end,itau_start,itau_end
C Inverses of the actual virtual bond lengths
common /invlen/ vbld_inv(maxres2)