X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fnp%2Fsd_verlet_ciccotti_setup.f;fp=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fnp%2Fsd_verlet_ciccotti_setup.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=40b73ee56ca3e78a4236a35c64d21467db38d1ba;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/md-diff/np/sd_verlet_ciccotti_setup.f b/source/unres/src_MD/md-diff/np/sd_verlet_ciccotti_setup.f deleted file mode 100644 index 40b73ee..0000000 --- a/source/unres/src_MD/md-diff/np/sd_verlet_ciccotti_setup.f +++ /dev/null @@ -1,85 +0,0 @@ -c----------------------------------------------------------- - subroutine sd_verlet_ciccotti_setup -c Sets up the parameters of stochastic velocity Verlet algorithmi; Ciccotti's -c version - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.CONTROL' - include 'COMMON.VAR' - include 'COMMON.MD' - include 'COMMON.LANGEVIN' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.GEO' - include 'COMMON.LOCAL' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.NAMES' - include 'COMMON.TIME1' - double precision emgdt(MAXRES6), - & pterm,vterm,rho,rhoc,vsig, - & pfric_vec(MAXRES6),vfric_vec(MAXRES6), - & afric_vec(MAXRES6),prand_vec(MAXRES6), - & vrand_vec1(MAXRES6),vrand_vec2(MAXRES6) - logical lprn /.false./ - double precision zero /1.0d-8/, gdt_radius /0.05d0/ - double precision ktm - tt0 = tcpu() -c -c AL 8/17/04 Code adapted from tinker -c -c Get the frictional and random terms for stochastic dynamics in the -c eigenspace of mass-scaled UNRES friction matrix -c - do i = 1, dimen - write (iout,*) "i",i," fricgam",fricgam(i) - gdt = fricgam(i) * d_time -c -c Stochastic dynamics reduces to simple MD for zero friction -c - if (gdt .le. zero) then - pfric_vec(i) = 1.0d0 - vfric_vec(i) = d_time - afric_vec(i) = 0.5d0*d_time*d_time - prand_vec(i) = afric_vec(i) - vrand_vec2(i) = vfric_vec(i) -c -c Analytical expressions when friction coefficient is large -c - else - egdt = dexp(-gdt) - pfric_vec(i) = egdt - vfric_vec(i) = dexp(-0.5d0*gdt)*d_time - afric_vec(i) = 0.5d0*dexp(-0.25d0*gdt)*d_time*d_time - prand_vec(i) = afric_vec(i) - vrand_vec2(i) = vfric_vec(i) -c -c Compute the scaling factors of random terms for the nonzero friction case -c -c ktm = 0.5d0*d_time/fricgam(i) -c psig = dsqrt(ktm*pterm) / fricgam(i) -c vsig = dsqrt(ktm*vterm) -c prand_vec(i) = psig*afric_vec(i) -c vrand_vec2(i) = vsig*vfric_vec(i) - end if - end do - if (lprn) then - write (iout,*) - & "pfric_vec, vfric_vec, afric_vec, prand_vec, vrand_vec1,", - & " vrand_vec2" - do i=1,dimen - write (iout,'(i5,6e15.5)') i,pfric_vec(i),vfric_vec(i), - & afric_vec(i),prand_vec(i),vrand_vec1(i),vrand_vec2(i) - enddo - endif -c -c Transform from the eigenspace of mass-scaled friction matrix to UNRES variables -c - call eigtransf(dimen,maxres6,mt3,mt2,pfric_vec,pfric_mat) - call eigtransf(dimen,maxres6,mt3,mt2,vfric_vec,vfric_mat) - call eigtransf(dimen,maxres6,mt3,mt2,afric_vec,afric_mat) - call eigtransf(dimen,maxres6,mt3,mt1,prand_vec,prand_mat) - call eigtransf(dimen,maxres6,mt3,mt1,vrand_vec2,vrand_mat2) - t_sdsetup=t_sdsetup+tcpu()-tt0 - return - end