X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;fp=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=2bd6f2223d9f12d348dbc1eba366b336e6ea75a9;hb=f038962fbb96e0c2c6f1ccb910373ceddd5b387b;hp=bfb0b65d541a4f7af22dcb3d8dbb1490c73c2056;hpb=0ef28a0babbfafd06d3977c622ecbe98a5f41e86;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index bfb0b65..2bd6f22 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -10273,39 +10273,3 @@ C AFM soubroutine for constant force C print *,'AFM',Eafmforce return end -C AFM soubroutine for constant velocity - subroutine AFMvel(Eafmforce) - implicit real*8 (a-h,o-z) - include 'DIMENSIONS' - include 'COMMON.GEO' - include 'COMMON.VAR' - include 'COMMON.LOCAL' - include 'COMMON.CHAIN' - include 'COMMON.DERIV' - include 'COMMON.NAMES' - include 'COMMON.INTERACT' - include 'COMMON.IOUNITS' - include 'COMMON.CALC' - include 'COMMON.CONTROL' - include 'COMMON.SPLITELE' - include 'COMMON.SBRIDGE' - include 'COMMON.MD' - real*8 diffafm(3) - dist=0.0d0 - Eafmforce=0.0d0 - do i=1,3 - diffafm(i)=c(i,afmend)-c(i,afmbeg) - dist=dist+diffafm(i)**2 - enddo - dist=dsqrt(dist) - Eafmforce=-(dist-distafminit) - do i=1,3 - gradafm(i,afmend-1)=-(velconst*diffafm(i)/dist-d_t(i,afmend-1)) - & /d_time - gradafm(i,afmbeg-1)=(velconst*diffafm(i)/dist-d_t(i,afmbeg-1)) - & /d_time - enddo -C print *,'AFM',Eafmforce - return - end -