From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Fri, 17 Jul 2015 12:11:56 +0000 (+0200)
Subject: first attempt to indroduce AFM velocity
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=0ef28a0babbfafd06d3977c622ecbe98a5f41e86

first attempt to indroduce AFM velocity
---

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