From 63faf0264140d3956dfcd495e3f9acbdd519001b Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Thu, 6 Sep 2012 06:45:27 -0400 Subject: [PATCH] poprawka w src-MD --- source/unres/src_MD/int_to_cart.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/source/unres/src_MD/int_to_cart.f b/source/unres/src_MD/int_to_cart.f index 1051218..272d39b 100644 --- a/source/unres/src_MD/int_to_cart.f +++ b/source/unres/src_MD/int_to_cart.f @@ -162,7 +162,8 @@ c Calculating the remainder of dE/ddc2 if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+ & gloc_sc(3,0,icg)*dtauangle(j,3,3,3) - if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1)) then + if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1)) + & then gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4) cc the - above is due to different vector direction gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4) -- 1.7.9.5