From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Thu, 3 Mar 2016 05:37:25 +0000 (+0100)
Subject: corrections to changes form nostromo
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=37982ff2ef784ba689f3f1c1cbf3337d9daa0cd9;p=unres.git

corrections to changes form nostromo
---

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index dcdd311..f40a993 100644
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -6025,7 +6025,7 @@ c
 c
 
 
-      do i=1,19
+      do i=1,max_template
         distancek(i)=9999999.9
       enddo
 
diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 8c0bd40..e95d4d9 100644
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2950,7 +2950,7 @@ c    &                      "rescore(",k,i-3,") =",rescore(k,i-3)
 
             sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                     rescore(k,i-2)+rescore(k,i-3))/4.0
-            if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
+c            if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0
 c           write (iout,*) "Raw sigmas for dihedral angle restraints"
 c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
 c           sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*
@@ -2987,7 +2987,7 @@ c    &                      "rescore(",k,i-2,") =",rescore(k,i-2)
 c            read (ientin,*) sigma_theta(k,i) ! 1st variant
              sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+
      &                        rescore(k,i-2))/3.0
-             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
+c             if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0
              sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))
 
 c            sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)*