From 0ef28a0babbfafd06d3977c622ecbe98a5f41e86 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Fri, 17 Jul 2015 14:11:56 +0200 Subject: [PATCH] first attempt to indroduce AFM velocity --- source/unres/src_MD-M/energy_p_new_barrier.F | 35 ++++++++++++++++++++++++++ 1 file changed, 35 insertions(+) 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 d00102c..bfb0b65 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -10273,4 +10273,39 @@ 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 -- 1.7.9.5