Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / md-diff / np / tnp_respa_i_step1.f

diff --git a/source/unres/src_MD/src/md-diff/np/tnp_respa_i_step1.f b/source/unres/src_MD/src/md-diff/np/tnp_respa_i_step1.f
deleted file mode 100644 (file)
index c8ed03d..0000000
--- a/source/unres/src_MD/src/md-diff/np/tnp_respa_i_step1.f
+++ /dev/null
@@ -1,81 +0,0 @@
-
-c-----------------------------------------------------------------
-      subroutine tnp_respa_i_step1
-c Applying Nose-Poincare algorithm - step 1 to coordinates
-c J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird
-c
-c d_t is not updated here, it is destroyed
-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'
-      include 'COMMON.NAMES'
-      double precision C_np,d_time_s,tmp,d_time_ss
-
-      d_time_s=d_time*0.5*s_np        
-ct2      d_time_s=d_time*0.5*s12_np
-
-      do j=1,3
-        d_t_new(j,0)=d_t_old(j,0)+d_a_old(j,0)*d_time_s
-      enddo
-      do i=nnt,nct-1   
-        do j=1,3    
-          d_t_new(j,i)=d_t_old(j,i)+d_a_old(j,i)*d_time_s
-        enddo
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          inres=i+nres
-          do j=1,3    
-           d_t_new(j,inres)=d_t_old(j,inres)+d_a_old(j,inres)*d_time_s
-          enddo
-        endif      
-      enddo 
-
-      do i=0,2*nres
-       do j=1,3
-        d_t(j,i)=d_t_new(j,i)
-       enddo
-      enddo
-
-      call kinetic(EK)
-      EK=EK/s_np**2
-
-      C_np=0.5*d_time*(dimen*Rb*t_bath*(1.0+log(s_np))-EK+potE-Csplit)
-     &                     -pi_np
-
-      pistar=-2.0*C_np/(1.0+sqrt(1.0-C_np*d_time/Q_np))
-      tmp=0.5*d_time*pistar/Q_np
-      s12_np=s_np*(1.0+tmp)/(1.0-tmp)
-
-      d_time_ss=0.5*d_time*(1.0/s12_np+1.0/s_np)
-ct2      d_time_ss=d_time/s12_np
-c      d_time_ss=0.5*d_time*(1.0/sold_np+1.0/s_np) 
-
-      do j=1,3
-        dc(j,0)=dc_old(j,0)+d_t_new(j,0)*d_time_ss
-      enddo
-      do i=nnt,nct-1   
-        do j=1,3    
-          dc(j,i)=dc_old(j,i)+d_t_new(j,i)*d_time_ss
-        enddo
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          inres=i+nres
-          do j=1,3    
-           dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*d_time_ss
-          enddo
-        endif      
-      enddo 
-
-      return
-      end