X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fmts%2Fsddir_verlet2.f;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fmts%2Fsddir_verlet2.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=04be6a648503b8cae887a8cbba1d2d03605293d4;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/src/md-diff/mts/sddir_verlet2.f b/source/unres/src_MD/src/md-diff/mts/sddir_verlet2.f deleted file mode 100644 index 04be6a6..0000000 --- a/source/unres/src_MD/src/md-diff/mts/sddir_verlet2.f +++ /dev/null @@ -1,63 +0,0 @@ -c--------------------------------------------------------------------- - subroutine sddir_verlet2 -c Calculating the adjusted velocities for accelerations - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' -#ifndef LANG0 - include 'COMMON.LANGEVIN' -#else - include 'COMMON.LANGEVIN.lang0' -#endif - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - double precision stochforcvec(MAXRES6),d_as_work1(MAXRES6) - double precision cos60 /0.5d0/, sin60 /0.86602540378443864676d0/ -c Revised 3/31/05 AL: correlation between random contributions to -c position and velocity increments included. -c The correlation coefficients are calculated at low-friction limit. -c Also, friction forces are now not calculated with new velocities. - -c call friction_force - call stochastic_force(stochforcvec) -c -c Compute the acceleration due to friction forces (d_af_work) and stochastic -c forces (d_as_work) -c - call ginv_mult(stochforcvec, d_as_work1) - -c -c Update velocities -c - do j=1,3 - d_t(j,0)=d_t_new(j,0)+(0.5d0*(d_a(j,0)+d_af_work(j)) - & +sin60*d_as_work(j)+cos60*d_as_work1(j))*d_time - enddo - ind=3 - do i=nnt,nct-1 - do j=1,3 - d_t(j,i)=d_t_new(j,i)+(0.5d0*(d_a(j,i)+d_af_work(ind+j)) - & +sin60*d_as_work(ind+j)+cos60*d_as_work1(ind+j))*d_time - enddo - ind=ind+3 - 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)+(0.5d0*(d_a(j,inres) - & +d_af_work(ind+j))+sin60*d_as_work(ind+j) - & +cos60*d_as_work1(ind+j))*d_time - enddo - ind=ind+3 - endif - enddo - return - end