Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / md-diff / np / nhcint.f

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 (file)
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