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Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego
[unres.git]
/
source
/
unres
/
src_MD
/
lagrangian_lesyng.F
diff --git
a/source/unres/src_MD/lagrangian_lesyng.F
b/source/unres/src_MD/lagrangian_lesyng.F
index
eb08eb7
..
8a9163a
100644
(file)
--- a/
source/unres/src_MD/lagrangian_lesyng.F
+++ b/
source/unres/src_MD/lagrangian_lesyng.F
@@
-217,7
+217,7
@@
c Diagonal elements of the dX part of A and the respective friction coefficient
do i=nnt,nct
ind=ind+1
ii = ind+m
- iti=iabs(itype(i))
+ iti=itype(i)
massvec(ii)=msc(iti)
if (iti.ne.10) then
ind1=ind1+1
@@
-230,7
+230,7
@@
c Off-diagonal elements of the dX part of A
ind=0
k=nct-nnt
do i=nnt,nct
- iti=iabs(itype(i))
+ iti=itype(i)
ind=ind+1
do j=nnt,i
ii = ind