intoduction of constant velocity for spring

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 2bd6f22..2208b17 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -275,6 +275,8 @@ C      print *,"przed lipidami"
 C      print *,"za lipidami"
       if (AFMlog.gt.0) then
         call AFMforce(Eafmforce)
+      else if (selfguide.gt.0) then
+        call AFMvel(Eafmforce)
       endif
 #ifdef TIMING
       time_enecalc=time_enecalc+MPI_Wtime()-time00
@@ -10273,3 +10275,47 @@ C AFM soubroutine for constant force
 C      print *,'AFM',Eafmforce
       return
       end
+C---------------------------------------------------------
+C AFM subroutine with pseudoconstant 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'
+      real*8 diffafm(3)
+C Only for check grad COMMENT if not used for checkgrad
+C      totT=3.0d0
+C--------------------------------------------------------
+C      print *,"wchodze"
+      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=0.5d0*forceAFMconst
+     & *(distafminit+totTafm*velAFMconst-dist)**2
+C      Eafmforce=-forceAFMconst*(dist-distafminit)
+      do i=1,3
+      gradafm(i,afmend-1)=-forceAFMconst*
+     &(distafminit+totTafm*velAFMconst-dist)
+     &*diffafm(i)/dist
+      gradafm(i,afmbeg-1)=forceAFMconst*
+     &(distafminit+totTafm*velAFMconst-dist)
+     &*diffafm(i)/dist
+      enddo
+C      print *,'AFM',Eafmforce,totTafm*velAFMconst,dist
+      return
+      end
+