From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Fri, 10 Mar 2017 19:51:22 +0000 (+0100)
Subject: Adasko D-aminoacid correction
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;ds=sidebyside;h=10a14ee29f8fd26c622f563b6544b0cae7b042e0;p=unres.git

Adasko D-aminoacid correction
---

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index f5084ce..a8f75a7 100644
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -928,23 +928,26 @@ C
         write (iout,*) 'Type',i
         write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
         endif
-c        B1(1,i)  = b(3)
-c        B1(2,i)  = b(5)
-c        B1(1,-i) = b(3)
-c        B1(2,-i) = -b(5)
+        b(3,-i)= b(3,i)
+        b(5,-i)=-b(5,i)
+        b(4,-i)=-b(4,i)
+        b(2,-i)= b(2,i)     
+        B1(1,i)  = b(3,i)
+        B1(2,i)  = b(5,i)
+        B1(1,-i) = b(3,i)
+        B1(2,-i) = -b(5,i)
 c        b1(1,i)=0.0d0
 c        b1(2,i)=0.0d0
-c        B1tilde(1,i) = b(3)
-c        B1tilde(2,i) =-b(5)
-c        B1tilde(1,-i) =-b(3)
-c        B1tilde(2,-i) =b(5)
+        B1tilde(1,i) = b(3,i)
+        B1tilde(2,i) =-b(5,i)
+        B1tilde(1,-i) =-b(3,i)
+        B1tilde(2,-i) =b(5,i)
 c        b1tilde(1,i)=0.0d0
 c        b1tilde(2,i)=0.0d0
-c        B2(1,i)  = b(2)
-c        B2(2,i)  = b(4)
-c        B2(1,-i)  =b(2)
-c        B2(2,-i)  =-b(4)
-
+        B2(1,i)  = b(2,i)
+        B2(2,i)  = b(4,i)
+        B2(1,-i)  =b(2,i)
+        B2(2,-i)  =-b(4,i)
 c        b2(1,i)=0.0d0
 c        b2(2,i)=0.0d0
         CC(1,1,i)= b(7,i)