X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Ftnp1_step2.f;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Ftnp1_step2.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=a7af27bf493c5aa2b8c0a529f8ac7e51507a31b2;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git

diff --git a/source/unres/src_MD/src/md-diff/np/tnp1_step2.f b/source/unres/src_MD/src/md-diff/np/tnp1_step2.f
deleted file mode 100644
index a7af27b..0000000
--- a/source/unres/src_MD/src/md-diff/np/tnp1_step2.f
+++ /dev/null
@@ -1,55 +0,0 @@
-c---------------------------------------------------------------------
-      subroutine tnp1_step2
-c  Step 2 of the velocity Verlet algorithm: update velocities
-      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 d_time_s12
-
-      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/s12_np**2
-
-      d_time_s12=0.5d0*s12_np*d_time
-
-      do j=1,3
-        d_t(j,0)=d_t_new(j,0)+d_a(j,0)*d_time_s12
-      enddo
-      do i=nnt,nct-1
-        do j=1,3
-          d_t(j,i)=d_t_new(j,i)+d_a(j,i)*d_time_s12
-        enddo
-      enddo
-      do i=nnt,nct
-        if (itype(i).ne.10) then
-          inres=i+nres
-          do j=1,3
-            d_t(j,inres)=d_t_new(j,inres)+d_a(j,inres)*d_time_s12
-          enddo
-        endif
-      enddo 
-
-cd      write(iout,*) 'pistar',pistar,EK,E_old,potE,s12_np
-      pistar=pistar+(EK-0.5*(E_old+potE)
-     &       -dimen*Rb*t_bath*log(s12_np)+H0-dimen*Rb*t_bath)*d_time
-      tmp=1+pistar/(2*Q_np)*0.5*d_time
-      s_np=s12_np*tmp**2
-      pi_np=pistar/tmp
-
-      return
-      end