changes from nostromo

diff --git a/source/unres/src_MD/MD_A-MTS.F b/source/unres/src_MD/MD_A-MTS.F
index 995b558..c289095 100644 (file)
--- a/source/unres/src_MD/MD_A-MTS.F
+++ b/source/unres/src_MD/MD_A-MTS.F
@@ -1914,7 +1914,7 @@ c Removing the velocity of the center of mass
       call cartgrad
       call lagrangian
       call max_accel
-      if (amax*d_time .gt. dvmax) then
+      if (.not.RESPA .and. amax*d_time .gt. dvmax) then
         d_time=d_time*dvmax/amax
         if(me.eq.king.or..not.out1file) write (iout,*) 
      &   "Time step reduced to",d_time,

diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F
index 887e89f..8c0bd40 100644 (file)
--- a/source/unres/src_MD/readrtns.F
+++ b/source/unres/src_MD/readrtns.F
@@ -2948,8 +2948,8 @@ c    &                      "rescore(",k,i-1,") =",rescore(k,i-1),
 c    &                      "rescore(",k,i-2,") =",rescore(k,i-2),
 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)
+            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           write (iout,*) "Raw sigmas for dihedral angle restraints"
 c           write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i)
@@ -2985,8 +2985,8 @@ c            write(iout,*)  "rescore(",k,i,") =",rescore(k,i),
 c    &                      "rescore(",k,i-1,") =",rescore(k,i-1),
 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)
+             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
              sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i))