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rozgrzebany shield
[unres.git]
/
source
/
unres
/
src_MD-M
/
int_to_cart.f
diff --git
a/source/unres/src_MD-M/int_to_cart.f
b/source/unres/src_MD-M/int_to_cart.f
index
491c676
..
d3a8a92
100644
(file)
--- a/
source/unres/src_MD-M/int_to_cart.f
+++ b/
source/unres/src_MD-M/int_to_cart.f
@@
-14,6
+14,7
@@
c-------------------------------------------------------------
include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.SCCOR'
include 'COMMON.MD'
include 'COMMON.IOUNITS'
include 'COMMON.SCCOR'
+ include 'COMMON.CONTROL'
c calculating dE/ddc1
C print *,"wchodze22",ialph(2,1)
if (nres.lt.3) go to 18
c calculating dE/ddc1
C print *,"wchodze22",ialph(2,1)
if (nres.lt.3) go to 18
@@
-275,6
+276,13
@@
c Settind dE/ddnres
enddo
endif
c The side-chain vector derivatives
enddo
endif
c The side-chain vector derivatives
+C if (SELFGUIDE.gt.0) then
+C do j=1,3
+C gcart(j,afmbeg)=gcart(j,afmbeg)+gcart(j,afmend)
+C gcart(j,afmbeg)=0.0d0
+C gcart(j,afmend)=0.0d0
+C enddo
+C endif
return
end
return
end