X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fnp%2Fsd_verlet1.f;fp=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fnp%2Fsd_verlet1.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=54087b8e4872ba21910c3051a1921b7670969e00;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/md-diff/np/sd_verlet1.f b/source/unres/src_MD/md-diff/np/sd_verlet1.f
deleted file mode 100644
index 54087b8..0000000
--- a/source/unres/src_MD/md-diff/np/sd_verlet1.f
+++ /dev/null
@@ -1,98 +0,0 @@
-c-------------------------------------------------------------      
-      subroutine sd_verlet1
-c Applying stochastic velocity Verlet algorithm - step 1 to velocities        
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
-      include 'COMMON.CONTROL'
-      include 'COMMON.VAR'
-      include 'COMMON.MD'
-      include 'COMMON.LANGEVIN'
-      include 'COMMON.CHAIN'
-      include 'COMMON.DERIV'
-      include 'COMMON.GEO'
-      include 'COMMON.LOCAL'
-      include 'COMMON.INTERACT'
-      include 'COMMON.IOUNITS'
-      include 'COMMON.NAMES'
-      double precision stochforcvec(MAXRES6)
-      common /stochcalc/ stochforcvec
-      logical lprn /.false./
-
-c      write (iout,*) "dc_old"
-c      do i=0,nres
-c        write (iout,'(i5,3f10.5,5x,3f10.5)') 
-c     &   i,(dc_old(j,i),j=1,3),(dc_old(j,i+nres),j=1,3)
-c      enddo
-      do j=1,3
-        dc_work(j)=dc_old(j,0)
-        d_t_work(j)=d_t_old(j,0)
-        d_a_work(j)=d_a_old(j,0)
-      enddo
-      ind=3
-      do i=nnt,nct-1
-        do j=1,3
-          dc_work(ind+j)=dc_old(j,i)
-          d_t_work(ind+j)=d_t_old(j,i)
-          d_a_work(ind+j)=d_a_old(j,i)
-        enddo
-        ind=ind+3
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          do j=1,3
-            dc_work(ind+j)=dc_old(j,i+nres)
-            d_t_work(ind+j)=d_t_old(j,i+nres)
-            d_a_work(ind+j)=d_a_old(j,i+nres)
-          enddo
-          ind=ind+3
-        endif
-      enddo
-
-      if (lprn) then
-      write (iout,*) 
-     &  "pfric_mat, vfric_mat, afric_mat, prand_mat, vrand_mat1,",
-     &  " vrand_mat2"
-      do i=1,dimen
-        do j=1,dimen
-          write (iout,'(2i5,6e15.5)') i,j,pfric_mat(i,j),
-     &      vfric_mat(i,j),afric_mat(i,j),
-     &      prand_mat(i,j),vrand_mat1(i,j),vrand_mat2(i,j)
-        enddo
-      enddo
-      endif
-      do i=1,dimen
-        ddt1=0.0d0
-        ddt2=0.0d0
-        do j=1,dimen
-          dc_work(i)=dc_work(i)+vfric_mat(i,j)*d_t_work(j)
-     &      +afric_mat(i,j)*d_a_work(j)+prand_mat(i,j)*stochforcvec(j)
-          ddt1=ddt1+pfric_mat(i,j)*d_t_work(j)
-          ddt2=ddt2+vfric_mat(i,j)*d_a_work(j)
-        enddo
-        d_t_work_new(i)=ddt1+0.5d0*ddt2
-        d_t_work(i)=ddt1+ddt2
-      enddo
-      do j=1,3
-        dc(j,0)=dc_work(j)
-        d_t(j,0)=d_t_work(j)
-      enddo
-      ind=3	
-      do i=nnt,nct-1	
-        do j=1,3
-          dc(j,i)=dc_work(ind+j)
-          d_t(j,i)=d_t_work(ind+j)
-        enddo
-        ind=ind+3
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          inres=i+nres
-          do j=1,3
-            dc(j,inres)=dc_work(ind+j)
-            d_t(j,inres)=d_t_work(ind+j)
-          enddo
-          ind=ind+3
-        endif      
-      enddo 
-      return
-      end