X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fcheckder_p.F;fp=source%2Funres%2Fsrc_MD-M%2Fcheckder_p.F;h=0539e4825f9b00e33135f03a25b022f77bbccdd1;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=26854e6f5f73d8d8ce64e68f1c67c2dc0dc23528;hpb=05283f438be84bc574c0d6aad77f39de1303d679;p=unres.git diff --git a/source/unres/src_MD-M/checkder_p.F b/source/unres/src_MD-M/checkder_p.F index 26854e6..0539e48 100644 --- a/source/unres/src_MD-M/checkder_p.F +++ b/source/unres/src_MD-M/checkder_p.F @@ -513,7 +513,20 @@ c------------------------------------------------------------------------- & +(c(j,i+1)-c(j,i))/dnorm2) enddo be=0.0D0 - if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) + if (i.gt.2) then + if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1) + if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then + tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres) + endif + if (itype(i-1).ne.10) then + tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1) + omicron(1,i)=alpha(i-2,i-1,i-1+nres) + omicron(2,i)=alpha(i-1+nres,i-1,i) + endif + if (itype(i).ne.10) then + tauangle(2,i+1)=beta(i-2,i-1,i,i+nres) + endif + endif omeg(i)=beta(nres+i,i,maxres2,i+1) alph(i)=alpha(nres+i,i,maxres2) theta(i+1)=alpha(i-1,i,i+1)