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Second GROMACS 2021 beta release
2020-10-09
Chr
i
s
t
ian Bl
a
u
Remove
d
ysfunctional QMMM inte
r
face pt5
commit
|
commitdiff
|
tree
2020-10-02
Chris
t
ian Blau
Fix FEP
la
m
bd
a
interpolation
for
rer
u
ns
commit
|
commitdiff
|
tree
2020-10-01
Christia
n
Blau
Fi
x
the FEP lambda inte
r
p
olat
i
o
n
commit
|
commitdiff
|
tree
2020-09-22
C
h
ristian Blau
Nelder-Mead downhil
l
simplex opt
i
misat
i
on
commit
|
commitdiff
|
tree
2020-09-15
Christian Blau
All
coordinates in the density-guide
d
-
simulation group
.
.
.
commit
|
commitdiff
|
tree
2020-09-10
C
h
r
istian Blau
Simplify and fix how lambda valu
e
s are
s
et
commit
|
commitdiff
|
tree
2020-09-08
Christia
n
Blau
Allow
d
ensity-guided simulations to t
r
a
n
sla
t
e stru
c
t
u
re
commit
|
commitdiff
|
tree
2020-09-07
C
h
r
istian Blau
Implement affine coordina
t
e
trans
f
ormat
i
o
n
commit
|
commitdiff
|
tree
2020-09-04
Christian Blau
Stri
n
g
t
o ar
r
a
y conversion functio
n
s
commit
|
commitdiff
|
tree
2020-08-10
Christian Bl
a
u
Move de
n
s
ity
f
it
t
i
n
g checkpo
i
nting into state
commit
|
commitdiff
|
tree
2020-08-07
Chri
s
t
i
an
Blau
Fixed the mi
s
-fix
commit
|
commitdiff
|
tree
2020-07-07
C
h
r
istian
B
l
au
Mov
e
fina
l
ising routine
i
n
t
o
m
t
op
commit
|
commitdiff
|
tree
2020-07-01
Ch
r
i
s
tian
Bl
a
u
Updated
t
he change
m
an
a
gemen
t
doc
u
m
e
ntation
commit
|
commitdiff
|
tree
2020-04-17
Ch
r
istian Bla
u
proposed f
i
x for redmin
e
bug #3403
commit
|
commitdiff
|
tree
