X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Ftnp_respa_i_step1.f;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Ftnp_respa_i_step1.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=c8ed03d02b36d4b09e77b16edbd0af6404eefbd9;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git 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 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