X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fmts%2Fsd_verlet_p_setup.f;fp=source%2Funres%2Fsrc_MD%2Fmd-diff%2Fmts%2Fsd_verlet_p_setup.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=6b75ee2b8c3fb22b1ac3edd9b331672292c4832f;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/md-diff/mts/sd_verlet_p_setup.f b/source/unres/src_MD/md-diff/mts/sd_verlet_p_setup.f deleted file mode 100644 index 6b75ee2..0000000 --- a/source/unres/src_MD/md-diff/mts/sd_verlet_p_setup.f +++ /dev/null @@ -1,140 +0,0 @@ -#ifndef LANG0 -c----------------------------------------------------------- - subroutine sd_verlet_p_setup -c Sets up the parameters of stochastic Verlet algorithm - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - 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' - 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 -#ifdef MPI - tt0 = MPI_Wtime() -#else - tt0 = tcpu() -#endif -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 - 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) = 0.0d0 - vrand_vec1(i) = 0.0d0 - vrand_vec2(i) = 0.0d0 -c -c Analytical expressions when friction coefficient is large -c - else - if (gdt .ge. gdt_radius) then - egdt = dexp(-gdt) - pfric_vec(i) = egdt - vfric_vec(i) = (1.0d0-egdt) / fricgam(i) - afric_vec(i) = (d_time-vfric_vec(i)) / fricgam(i) - pterm = 2.0d0*gdt - 3.0d0 + (4.0d0-egdt)*egdt - vterm = 1.0d0 - egdt**2 - rho = (1.0d0-egdt)**2 / sqrt(pterm*vterm) -c -c Use series expansions when friction coefficient is small -c - else - gdt2 = gdt * gdt - gdt3 = gdt * gdt2 - gdt4 = gdt2 * gdt2 - gdt5 = gdt2 * gdt3 - gdt6 = gdt3 * gdt3 - gdt7 = gdt3 * gdt4 - gdt8 = gdt4 * gdt4 - gdt9 = gdt4 * gdt5 - afric_vec(i) = (gdt2/2.0d0 - gdt3/6.0d0 + gdt4/24.0d0 - & - gdt5/120.0d0 + gdt6/720.0d0 - & - gdt7/5040.0d0 + gdt8/40320.0d0 - & - gdt9/362880.0d0) / fricgam(i)**2 - vfric_vec(i) = d_time - fricgam(i)*afric_vec(i) - pfric_vec(i) = 1.0d0 - fricgam(i)*vfric_vec(i) - pterm = 2.0d0*gdt3/3.0d0 - gdt4/2.0d0 - & + 7.0d0*gdt5/30.0d0 - gdt6/12.0d0 - & + 31.0d0*gdt7/1260.0d0 - gdt8/160.0d0 - & + 127.0d0*gdt9/90720.0d0 - vterm = 2.0d0*gdt - 2.0d0*gdt2 + 4.0d0*gdt3/3.0d0 - & - 2.0d0*gdt4/3.0d0 + 4.0d0*gdt5/15.0d0 - & - 4.0d0*gdt6/45.0d0 + 8.0d0*gdt7/315.0d0 - & - 2.0d0*gdt8/315.0d0 + 4.0d0*gdt9/2835.0d0 - rho = sqrt(3.0d0) * (0.5d0 - 3.0d0*gdt/16.0d0 - & - 17.0d0*gdt2/1280.0d0 - & + 17.0d0*gdt3/6144.0d0 - & + 40967.0d0*gdt4/34406400.0d0 - & - 57203.0d0*gdt5/275251200.0d0 - & - 1429487.0d0*gdt6/13212057600.0d0) - end if -c -c Compute the scaling factors of random terms for the nonzero friction case -c - ktm = 0.5d0*d_time/fricgam(i) - psig = dsqrt(ktm*pterm) / fricgam(i) - vsig = dsqrt(ktm*vterm) - rhoc = dsqrt(1.0d0 - rho*rho) - prand_vec(i) = psig - vrand_vec1(i) = vsig * rho - vrand_vec2(i) = vsig * rhoc - 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 -#ifndef LANG0 - call eigtransf(dimen,maxres2,mt3,mt2,pfric_vec,pfric_mat) - call eigtransf(dimen,maxres2,mt3,mt2,vfric_vec,vfric_mat) - call eigtransf(dimen,maxres2,mt3,mt2,afric_vec,afric_mat) - call eigtransf(dimen,maxres2,mt3,mt1,prand_vec,prand_mat) - call eigtransf(dimen,maxres2,mt3,mt1,vrand_vec1,vrand_mat1) - call eigtransf(dimen,maxres2,mt3,mt1,vrand_vec2,vrand_mat2) -#endif -#ifdef MPI - t_sdsetup=t_sdsetup+MPI_Wtime() -#else - t_sdsetup=t_sdsetup+tcpu()-tt0 -#endif - return - end