rr0(i)=0.0D0
a0thet(i)=0.0D0
do j=1,2
- do ichir1=-1,1
- do ichir2=-1,1
- athet(j,i,ichir1,ichir2)=0.0D0
- bthet(j,i,ichir1,ichir2)=0.0D0
- enddo
- enddo
+ athet(j,i)=0.0D0
+ bthet(j,i)=0.0D0
enddo
do j=0,3
polthet(j,i)=0.0D0
enddo
nlob(ntyp1)=0
dsc(ntyp1)=0.0D0
- do i=-maxtor,maxtor
+ do i=1,maxtor
itortyp(i)=0
- do iblock=1,2
- do j=-maxtor,maxtor
+ do j=1,maxtor
do k=1,maxterm
- v1(k,j,i,iblock)=0.0D0
- v2(k,j,i,iblock)=0.0D0
+ v1(k,j,i)=0.0D0
+ v2(k,j,i)=0.0D0
enddo
enddo
- enddo
enddo
- do iblock=1,2
- do i=-maxtor,maxtor
- do j=-maxtor,maxtor
- do k=-maxtor,maxtor
- do l=1,maxtermd_1
- v1c(1,l,i,j,k,iblock)=0.0D0
- v1s(1,l,i,j,k,iblock)=0.0D0
- v1c(2,l,i,j,k,iblock)=0.0D0
- v1s(2,l,i,j,k,iblock)=0.0D0
- enddo !l
- do l=1,maxtermd_2
- do m=1,maxtermd_2
- v2c(m,l,i,j,k,iblock)=0.0D0
- v2s(m,l,i,j,k,iblock)=0.0D0
- enddo !m
- enddo !l
- enddo !k
- enddo !j
- enddo !i
- enddo !iblock
do i=1,maxres
itype(i)=0
itel(i)=0
include 'COMMON.NAMES'
include 'COMMON.FFIELD'
data restyp /
- &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
- &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
&'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
&'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
data onelet /
- &'z','p','k','r','h','d','e','n','q','s','t','g',
- &'a','y','w','v','l','i','f','m','c','x',
&'C','M','F','I','L','V','W','Y','A','G','T',
&'S','Q','N','E','D','H','R','K','P','X'/
data potname /'LJ','LJK','BP','GB','GBV'/