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make cp src-HCD-5D
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
econstr_local.F
diff --git
a/source/unres/src-HCD-5D/econstr_local.F
b/source/unres/src-HCD-5D/econstr_local.F
index
f11acfb
..
64f5e35
100644
(file)
--- a/
source/unres/src-HCD-5D/econstr_local.F
+++ b/
source/unres/src-HCD-5D/econstr_local.F
@@
-1,15
+1,20
@@
subroutine Econstr_back
c MD with umbrella_sampling using Wolyne's distance measure as a constraint
subroutine Econstr_back
c MD with umbrella_sampling using Wolyne's distance measure as a constraint
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
include 'DIMENSIONS'
include 'COMMON.CONTROL'
include 'COMMON.VAR'
include 'COMMON.MD'
+ include 'COMMON.QRESTR'
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
#ifndef LANG0
include 'COMMON.LANGEVIN'
#else
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
include 'COMMON.LANGEVIN.lang0'
#endif
include 'COMMON.LANGEVIN.lang0'
#endif
+#endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.GEO'
@@
-18,6
+23,9
@@
c MD with umbrella_sampling using Wolyne's distance measure as a constraint
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.TIME1'
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
include 'COMMON.TIME1'
+ integer i,j,ii,k
+ double precision utheta_i,dtheta_i,ugamma_i,dgamma_i,dxx,dyy,dzz
+ double precision pinorm
Uconst_back=0.0d0
do i=1,nres
dutheta(i)=0.0d0
Uconst_back=0.0d0
do i=1,nres
dutheta(i)=0.0d0