From 6fe99ac0b6df43d0ecfb705815e07d26751c2dd6 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Mon, 29 Oct 2018 08:58:09 +0100 Subject: [PATCH 1/1] start from unres_pdb Adam's correction --- source/unres/src_MD-M/readpdb.F | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/source/unres/src_MD-M/readpdb.F b/source/unres/src_MD-M/readpdb.F index 529224d..96f2d87 100644 --- a/source/unres/src_MD-M/readpdb.F +++ b/source/unres/src_MD-M/readpdb.F @@ -187,7 +187,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue e2(3)=0.0d0 endif !fail do j=1,3 - c(j,i)=c(j,i-1)-1.9d0*e2(j) + c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0) enddo else !unres_pdb do j=1,3 @@ -242,7 +242,7 @@ C 2/15/2013 by Adam: corrected insertion of the last dummy residue e2(3)=0.0d0 endif do j=1,3 - c(j,nres)=c(j,nres-1)-1.9d0*e2(j) + c(j,nres)=c(j,nres-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0) enddo else do j=1,3 @@ -274,7 +274,7 @@ C 2/15/2013 by Adam: corrected insertion of the first dummy residue e2(3)=0.0d0 endif do j=1,3 - c(j,1)=c(j,2)-1.9d0*e2(j) + c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/dsqrt(2.0d0) enddo else do j=1,3 -- 1.7.9.5