C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
& censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
- &d sc0(ntyp1),
+ & 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),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,
& 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,
+ & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,ilip_start,
+ & ilip_end,
& ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
& ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
& iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
& 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,iint_count,iint_displ,ivec_displ,
- & ivec_count,iset_displ,
+ & ivec_count,iset_displ,itau_start,itau_end,
& iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
- & iphi_displ,iphi_count,iphi1_displ,iphi1_count
+ & iphi_displ,iphi_count,iphi1_displ,iphi1_count,ilip_start,ilip_end
C Inverses of the actual virtual bond lengths
common /invlen/ vbld_inv(maxres2)