X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fnp%2Ftnp_respa_step1.f;fp=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fnp%2Ftnp_respa_step1.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=0382a2fd3f016b4b7b481bffd8d52b920258161a;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/md-diff/np/tnp_respa_step1.f b/source/unres/src_MD/md-diff/np/tnp_respa_step1.f deleted file mode 100644 index 0382a2f..0000000 --- a/source/unres/src_MD/md-diff/np/tnp_respa_step1.f +++ /dev/null @@ -1,62 +0,0 @@ -c----------------------------------------------------------------- - subroutine tnp_respa_step1 -c Applying Nose-Poincare algorithm - step 1 to vel for RESPA -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 - double precision energia(0:n_ene) - - d_time_s=d_time*0.5*s_np - - do j=1,3 - d_t_old(j,0)=d_t_old(j,0)+d_a(j,0)*d_time_s - enddo - do i=nnt,nct-1 - do j=1,3 - d_t_old(j,i)=d_t_old(j,i)+d_a(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_old(j,inres)=d_t_old(j,inres)+d_a(j,inres)*d_time_s - enddo - endif - enddo - - -c C_np=0.5*d_time*(dimen*Rb*t_bath*(1.0+log(s_np))-EK+potE-H0) -c & -pi_np -c -c pistar=-2.0*C_np/(1.0+sqrt(1.0-C_np*d_time/Q_np)) -c tmp=0.5*d_time*pistar/Q_np -c s12_np=s_np*(1.0+tmp)/(1.0-tmp) -c write(iout,*) 'tnp_respa_step1',s_np,s12_np,EK,potE,C_np,pistar,tmp - -ct1 pi_np=pistar -c sold_np=s_np -c s_np=s12_np - -c------------------------------------- -c test of reviewer's comment - pi_np=pi_np-0.5*d_time*(E_long+Csplit-H0) -cr print '(a,3f)','1 pi_np,s_np',pi_np,s_np,E_long -c------------------------------------- - - return - end