Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / md-diff / np / tnp1_step1.f

diff --git a/source/unres/src_MD/src/md-diff/np/tnp1_step1.f b/source/unres/src_MD/src/md-diff/np/tnp1_step1.f
deleted file mode 100644 (file)
index 459d540..0000000
--- a/source/unres/src_MD/src/md-diff/np/tnp1_step1.f
+++ /dev/null
@@ -1,49 +0,0 @@
-c-------------------------------------------------------
-
-      subroutine tnp1_step1
-c Applying Nose-Poincare algorithm - step 1 to coordinates
-c JPSJ 70 75 (2001) S. Nose
-c
-c d_t is not updated here
-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 adt,adt2,tmp
-        
-      tmp=1+pi_np/(2*Q_np)*0.5*d_time
-      s12_np=s_np*tmp**2
-      pistar=pi_np/tmp
-      s12_dt=d_time/s12_np
-      d_time_s12=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_s12
-        dc(j,0)=dc_old(j,0)+d_t_new(j,0)*s12_dt
-      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_s12
-          dc(j,i)=dc_old(j,i)+d_t_new(j,i)*s12_dt
-        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_s12
-           dc(j,inres)=dc_old(j,inres)+d_t_new(j,inres)*s12_dt
-          enddo
-        endif      
-      enddo 
-      return
-      end