From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Mon, 29 Oct 2018 07:58:09 +0000 (+0100)
Subject: start from unres_pdb Adam's correction
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=6fe99ac0b6df43d0ecfb705815e07d26751c2dd6;hp=6f95af5d4a04ea311fb1e784ce812f133dc8f2e5;p=unres.git

start from unres_pdb Adam's correction
---

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