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Added option to gmx nmeig to print ZPE.
2018-08-30
C
hristian Blau
Co
n
vert essenti
a
l dyn
a
mics C-structs to C++ pt1
.
commit
|
commitdiff
|
tree
2018-08-30
Christian Blau
S
t
ore e
s
sential dy
n
amics parame
t
e
r
s as vectors instead
.
.
.
commit
|
commitdiff
|
tree
2018-08-21
Christian Bl
a
u
Add te
s
t for s
t
ructural
s
imilari
t
y
m
easures rmsd and
.
.
.
commit
|
commitdiff
|
tree
2018-08-09
Chr
i
stian Blau
Rem
o
ve Debug Hel
p
ers from Essential
D
ynamics code
.
commit
|
commitdiff
|
tree
2018-08-08
Christi
a
n Blau
Loca
l
atom sets in rota
t
ional pullin
g
.
commit
|
commitdiff
|
tree
2018-08-08
Ch
r
istian Blau
Essential
dynamics function
s
u
s
e const-ref
f
or input
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
Christian
Blau
Split
e
ssentia
l
dynam
i
cs eigenvec
t
or
reading
.
commit
|
commitdiff
|
tree
2018-08-08
Ch
r
istian Blau
Make essential dynam
i
cs a
C
++ ty
p
e
.
commit
|
commitdiff
|
tree
2018-08-07
Chr
i
stian Blau
Local atom
sets in
c
ompE
L
/
i
o
n
swapping code
.
commit
|
commitdiff
|
tree
2018-08-04
Chris
t
ian Blau
Split essential dyn
a
mi
c
s re
a
din
g
routine
commit
|
commitdiff
|
tree
2018-07-17
Christian B
l
au
Local at
o
m se
t
ha
n
dling
during s
i
mulat
i
o
n
s
.
commit
|
commitdiff
|
tree
2018-07-16
Christian Bla
u
Add Lo
c
alAtomSet for
h
an
d
li
n
g atom indices
.
commit
|
commitdiff
|
tree