X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fmd%2Fmax_accel.f;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fmd%2Fmax_accel.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=b9a1e3740b61deaf54327f0847babaebab3f87b9;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/src/md-diff/md/max_accel.f b/source/unres/src_MD/src/md-diff/md/max_accel.f deleted file mode 100644 index b9a1e37..0000000 --- a/source/unres/src_MD/src/md-diff/md/max_accel.f +++ /dev/null @@ -1,48 +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) - do j=1,3 - aux(j)=d_a(j,0)-d_a_old(j,0) - enddo - amax=0.0d0 - do i=nnt,nct -c Backbone - if (i.lt.nct) then - do j=1,3 - accel(j)=aux(j)+0.5d0*(d_a(j,i)-d_a_old(j,i)) - if (dabs(accel(j)).gt.amax) amax=dabs(accel(j)) - enddo - endif -c Side chains - do j=1,3 - accel(j)=aux(j) - enddo - if (itype(i).ne.10) then - do j=1,3 - accel(j)=accel(j)+d_a(j,i+nres)-d_a_old(j,i+nres) - enddo - endif - do j=1,3 - if (dabs(accel(j)).gt.amax) amax=dabs(accel(j)) - enddo - do j=1,3 - aux(j)=aux(j)+d_a(j,i)-d_a_old(j,i) - enddo - enddo - return - end