X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fint_to_cart.f;h=73e83846e1addea0cc54521386f928bea071ab78;hb=79d307370f6f7523b7090730bcc4f9ea98fbdab0;hp=b2d378e49d127fc9a4154b65bd238cd1fc7344a6;hpb=ba3b4257f01c3857bbae7927ed7815ab7f5419d6;p=unres.git diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f index b2d378e..73e8384 100644 --- a/source/unres/src_MD/int_to_cart.f +++ b/source/unres/src_MD/int_to_cart.f @@ -181,7 +181,7 @@ c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3) endif if ((itype(3).ne.10).and.(nres.ge.3)) then gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4) - write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4) +c write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4) endif if ((itype(4).ne.10).and.(nres.ge.4)) then gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5) @@ -238,8 +238,8 @@ c Setting dE/ddnres-1 if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg) & *dtauangle(j,2,3,nres) - write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg), - & dtauangle(j,2,3,nres), gxcart(j,nres-1) +c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg), +c & dtauangle(j,2,3,nres), gxcart(j,nres-1) if (itype(nres-2).ne.10) then gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg) & *dtauangle(j,3,3,nres) @@ -258,8 +258,8 @@ c Setting dE/ddnres-1 if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)* & dtauangle(j,2,2,nres+1) - write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg), - & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres) +c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg), +c & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres) endif enddo endif