Merge branch 'devel' into feature-ga

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

diff --git a/source/unres/src_MD/md-diff/mts/max_accel.f b/source/unres/src_MD/md-diff/mts/max_accel.f
deleted file mode 100644 (file)
index de1c1be..0000000
--- a/source/unres/src_MD/md-diff/mts/max_accel.f
+++ /dev/null
@@ -1,75 +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),accel_old(3),dacc
-      do j=1,3
-c        aux(j)=d_a(j,0)-d_a_old(j,0)
-         accel_old(j)=d_a_old(j,0)
-         accel(j)=d_a(j,0)
-      enddo 
-      amax=0.0d0
-      do i=nnt,nct
-c Backbone
-        if (i.lt.nct) then
-c 7/3/08 changed to asymmetric difference
-          do j=1,3
-c            accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i))
-            accel_old(j)=accel_old(j)+0.5d0*d_a_old(j,i)
-            accel(j)=accel(j)+0.5d0*d_a(j,i)
-c            if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
-            if (dabs(accel(j)).gt.dabs(accel_old(j))) then
-              dacc=dabs(accel(j)-accel_old(j))
-              if (dacc.gt.amax) amax=dacc
-            endif
-          enddo
-        endif
-      enddo
-c Side chains
-      do j=1,3
-c        accel(j)=aux(j)
-        accel_old(j)=d_a_old(j,0)
-        accel(j)=d_a(j,0)
-      enddo
-      if (nnt.eq.2) then
-        do j=1,3
-          accel_old(j)=accel_old(j)+d_a_old(j,1)
-          accel(j)=accel(j)+d_a(j,1)
-        enddo
-      endif
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          do j=1,3 
-c            accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres)
-            accel_old(j)=accel_old(j)+d_a_old(j,i+nres)
-            accel(j)=accel(j)+d_a(j,i+nres)
-          enddo
-        endif
-        do j=1,3
-c          if (dabs(accel(j)).gt.amax) amax=dabs(accel(j))
-          if (dabs(accel(j)).gt.dabs(accel_old(j))) then
-            dacc=dabs(accel(j)-accel_old(j))
-            if (dacc.gt.amax) amax=dacc
-          endif
-        enddo
-        do j=1,3
-          accel_old(j)=accel_old(j)+d_a_old(j,i)
-          accel(j)=accel(j)+d_a(j,i)
-c          aux(j)=aux(j)+d_a(j,i)-d_a_old(j,i)
-        enddo
-      enddo
-      return
-      end