X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fmts%2Fmax_accel.f;fp=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fmts%2Fmax_accel.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=de1c1be095ee4f9f83b246bdc4ecf1b17b110905;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/md-diff/mts/max_accel.f b/source/unres/src_MD/md-diff/mts/max_accel.f deleted file mode 100644 index de1c1be..0000000 --- a/source/unres/src_MD/md-diff/mts/max_accel.f +++ /dev/null @@ -1,75 +0,0 @@ -c--------------------------------------------------------------------- - subroutine max_accel -c -c Find the maximum difference in the accelerations of the the sites -c at the beginning and the end of the time step. -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' - double precision aux(3),accel(3),accel_old(3),dacc - do j=1,3 -c aux(j)=d_a(j,0)-d_a_old(j,0) - accel_old(j)=d_a_old(j,0) - accel(j)=d_a(j,0) - enddo - amax=0.0d0 - do i=nnt,nct -c Backbone - if (i.lt.nct) then -c 7/3/08 changed to asymmetric difference - do j=1,3 -c accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i)) - accel_old(j)=accel_old(j)+0.5d0*d_a_old(j,i) - accel(j)=accel(j)+0.5d0*d_a(j,i) -c if (dabs(accel(j)).gt.amax) amax=dabs(accel(j)) - if (dabs(accel(j)).gt.dabs(accel_old(j))) then - dacc=dabs(accel(j)-accel_old(j)) - if (dacc.gt.amax) amax=dacc - endif - enddo - endif - enddo -c Side chains - do j=1,3 -c accel(j)=aux(j) - accel_old(j)=d_a_old(j,0) - accel(j)=d_a(j,0) - enddo - if (nnt.eq.2) then - do j=1,3 - accel_old(j)=accel_old(j)+d_a_old(j,1) - accel(j)=accel(j)+d_a(j,1) - enddo - endif - do i=nnt,nct - if (itype(i).ne.10) then - do j=1,3 -c accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres) - accel_old(j)=accel_old(j)+d_a_old(j,i+nres) - accel(j)=accel(j)+d_a(j,i+nres) - enddo - endif - do j=1,3 -c if (dabs(accel(j)).gt.amax) amax=dabs(accel(j)) - if (dabs(accel(j)).gt.dabs(accel_old(j))) then - dacc=dabs(accel(j)-accel_old(j)) - if (dacc.gt.amax) amax=dacc - endif - enddo - do j=1,3 - accel_old(j)=accel_old(j)+d_a_old(j,i) - accel(j)=accel(j)+d_a(j,i) -c aux(j)=aux(j)+d_a(j,i)-d_a_old(j,i) - enddo - enddo - return - end