X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Fnhcint.f;fp=source%2Funres%2Fsrc_MD%2Fsrc%2Fmd-diff%2Fnp%2Fnhcint.f;h=0000000000000000000000000000000000000000;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=e89726082e7f28072ab212386787a0a88530c374;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/source/unres/src_MD/src/md-diff/np/nhcint.f b/source/unres/src_MD/src/md-diff/np/nhcint.f deleted file mode 100644 index e897260..0000000 --- a/source/unres/src_MD/src/md-diff/np/nhcint.f +++ /dev/null @@ -1,63 +0,0 @@ -c----------------------------------------------------------------- - SUBROUTINE NHCINT(akin,scale,wdti,wdti2,wdti4,wdti8) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.MD' - double precision akin,gnkt,dt,aa,gkt,scale - double precision wdti(maxyosh),wdti2(maxyosh), - & wdti4(maxyosh),wdti8(maxyosh) - integer i,iresn,iyosh,inos,nnos1 - - dt=d_time - nnos1=nnos+1 - GKT = Rb*t_bath - GNKT = dimen*GKT - akin=akin*2 - - -C THIS ROUTINE DOES THE NOSE-HOOVER PART OF THE -C INTEGRATION FROM t=0 TO t=DT/2 -C GET THE TOTAL KINETIC ENERGY - SCALE = 1.D0 -c CALL GETKINP(MASS,VX,VY,VZ,AKIN) -C UPDATE THE FORCES - GLOGS(1) = (AKIN - GNKT)/QMASS(1) -C START THE MULTIPLE TIME STEP PROCEDURE - DO IRESN = 1,NRESN - DO IYOSH = 1,NYOSH -C UPDATE THE THERMOSTAT VELOCITIES - VLOGS(NNOS) = VLOGS(NNOS) + GLOGS(NNOS)*WDTI4(IYOSH) - DO INOS = 1,NNOS-1 - AA = EXP(-WDTI8(IYOSH)*VLOGS(NNOS1-INOS) ) - VLOGS(NNOS-INOS) = VLOGS(NNOS-INOS)*AA*AA - & + WDTI4(IYOSH)*GLOGS(NNOS-INOS)*AA - ENDDO -C UPDATE THE PARTICLE VELOCITIES - AA = EXP(-WDTI2(IYOSH)*VLOGS(1) ) - SCALE = SCALE*AA -C UPDATE THE FORCES - GLOGS(1) = (SCALE*SCALE*AKIN - GNKT)/QMASS(1) -C UPDATE THE THERMOSTAT POSITIONS - DO INOS = 1,NNOS - XLOGS(INOS) = XLOGS(INOS) + VLOGS(INOS)*WDTI2(IYOSH) - ENDDO -C UPDATE THE THERMOSTAT VELOCITIES - DO INOS = 1,NNOS-1 - AA = EXP(-WDTI8(IYOSH)*VLOGS(INOS+1) ) - VLOGS(INOS) = VLOGS(INOS)*AA*AA - & + WDTI4(IYOSH)*GLOGS(INOS)*AA - GLOGS(INOS+1) = (QMASS(INOS)*VLOGS(INOS)*VLOGS(INOS) - & -GKT)/QMASS(INOS+1) - ENDDO - VLOGS(NNOS) = VLOGS(NNOS) + GLOGS(NNOS)*WDTI4(IYOSH) - ENDDO - ENDDO -C UPDATE THE PARTICLE VELOCITIES -c outside of this subroutine -c DO I = 1,N -c VX(I) = VX(I)*SCALE -c VY(I) = VY(I)*SCALE -c VZ(I) = VZ(I)*SCALE -c ENDDO - RETURN - END