Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / md-diff / md / max_accel.f

diff --git a/source/unres/src_MD/src/md-diff/md/max_accel.f b/source/unres/src_MD/src/md-diff/md/max_accel.f
deleted file mode 100644 (file)
index b9a1e37..0000000
--- a/source/unres/src_MD/src/md-diff/md/max_accel.f
+++ /dev/null
@@ -1,48 +0,0 @@
-c---------------------------------------------------------------------
-      subroutine max_accel
-c
-c Find the maximum difference in the accelerations of the the sites
-c at the beginning and the end of the time step.
-c
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD'
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.IOUNITS'
-      double precision aux(3),accel(3)
-      do j=1,3
-        aux(j)=d_a(j,0)-d_a_old(j,0)
-      enddo 
-      amax=0.0d0
-      do i=nnt,nct
-c Backbone
-        if (i.lt.nct) then
-          do j=1,3
-            accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i))
-            if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
-          enddo
-        endif
-c Side chains
-        do j=1,3
-          accel(j)=aux(j)
-        enddo
-        if (itype(i).ne.10) then
-          do j=1,3 
-            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
-          enddo
-        endif
-        do j=1,3
-          if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
-        enddo
-        do j=1,3
-          aux(j)=aux(j)+d_a(j,i)-d_a_old(j,i)
-        enddo
-      enddo
-      return
-      end