X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=80ae41d56b3fac4eb2f1b13ebd766e6ea2cabfa9;hb=3e2116f1c3c9f9db1f8f34ea327e064df9345d67;hp=84f725cb61c6d57cd6d018e3311a6c94ec093c3a;hpb=e85035720a1bc8328949e1c2730d8b229304851c;p=unres.git diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F index 84f725c..80ae41d 100644 --- a/source/wham/src-M/parmread.F +++ b/source/wham/src-M/parmread.F @@ -982,8 +982,10 @@ C bpp (i,j)=-2.0D0*epp(i,j)*rri ael6(i,j)=elpp6(i,j)*4.2D0**6 ael3(i,j)=elpp3(i,j)*4.2D0**3 + lprint=.true. if (lprint) write(iout,'(2i3,4(1pe15.4))')i,j,app(i,j),bpp(i,j), & ael6(i,j),ael3(i,j) + lprint=.false. enddo enddo C @@ -1024,13 +1026,17 @@ C----------------------- LJK potential -------------------------------- endif goto 50 C---------------------- GB or BP potential ----------------------------- - 30 read (isidep,*)((eps(i,j),j=i,ntyp),i=1,ntyp), - & (sigma0(i),i=1,ntyp),(sigii(i),i=1,ntyp),(chip0(i),i=1,ntyp), - & (alp(i),i=1,ntyp) + 30 do i=1,ntyp + read (isidep,*)(eps(i,j),j=i,ntyp) + enddo + read (isidep,*)(sigma0(i),i=1,ntyp) + read (isidep,*)(sigii(i),i=1,ntyp) + read (isidep,*)(chip(i),i=1,ntyp) + read (isidep,*)(alp(i),i=1,ntyp) C For the GB potential convert sigma'**2 into chi' if (ipot.eq.4) then do i=1,ntyp - chip(i)=(chip0(i)-1.0D0)/(chip0(i)+1.0D0) + chip(i)=(chip(i)-1.0D0)/(chip(i)+1.0D0) enddo endif if (lprint) then