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Fixed bug in orires code that was checking too strict.
2020-02-20
David van de
r
S
p
o
e
l
Fix
e
d
b
u
g in
o
r
i
res code that wa
s
ch
e
c
king too strict
.
commit
|
commitdiff
|
tree
2020-02-18
David van der Spoel
Fixed typ
o
i
n GMXRC
.
c
s
h
.
cmakein
commit
|
commitdiff
|
tree
2019-11-07
Berk H
e
ss
F
i
x
.
gro large
box writing
commit
|
commitdiff
|
tree
2019-04-17
P
r
as
h
anth Kanduri
M
ove shell
f
c c
o
de to the md
r
un
m
o
dule
commit
|
commitdiff
|
tree
2019-04-05
Моро
з
ов Дмитрий
Fixes b
u
g i
n
l-bfgs
.
commit
|
commitdiff
|
tree
2019-04-04
Pa
u
l Ba
u
er
Fix segmenta
t
ion f
a
ult with
s
imulated annealing
commit
|
commitdiff
|
tree
2019-03-31
David
v
an
d
er S
p
oel
R
e
m
oved
c
onfusing gpp_atomtype fu
n
ctions
.
commit
|
commitdiff
|
tree
2019-02-27
B
erk Hess
Use new/delete for t_forcerec
commit
|
commitdiff
|
tree
2019-02-27
Pa
u
l Bauer
R
efactor t
_
params to Interac
t
ionTypeParameters
commit
|
commitdiff
|
tree
2019-02-18
Davi
d
van d
e
r S
p
oel
Precision fix
fo
r
rescbt
code
.
commit
|
commitdiff
|
tree
2019-02-16
David
van der Spoel
T
e
st
s
of restrain
e
d listed potentials
.
commit
|
commitdiff
|
tree
2019-02-11
Dav
i
d van der Spoel
Remove buggy de
b
ug output
.
commit
|
commitdiff
|
tree
2019-02-11
D
a
vid van der Spoel
T
ests for
p
olari
z
a
tion functions
.
commit
|
commitdiff
|
tree
2019-02-11
Roland Schu
l
z
Remove Emp
t
yArrayRef
commit
|
commitdiff
|
tree
2019-02-08
D
a
vid va
n
der Spoel
Further
i
n
cre
a
se of tolerance for angles
.
commit
|
commitdiff
|
tree
2019-02-08
Dav
i
d
van
der Spoe
l
Inc
r
ease
d
t
o
lerance
for angle fu
n
ctions
.
commit
|
commitdiff
|
tree
2019-02-08
Roland
Schulz
F
ix sign warning
commit
|
commitdiff
|
tree
2019-02-08
David van
d
er S
p
oel
Tests for listed force po
t
entials
.
commit
|
commitdiff
|
tree
2019-02-04
M
a
rk Abrah
a
m
Re
m
ove SIMD support from g
r
oup scheme
commit
|
commitdiff
|
tree
2019-02-04
Paul Baue
r
Fix seg
m
entation fault in
m
i
n
i
mize
commit
|
commitdiff
|
tree
2019-02-02
Roland S
c
h
ul
z
Ren
a
med liste
d
-
f
orces to li
s
t
e
d
_forces
commit
|
commitdiff
|
tree
2019-01-26
David van der Spoel
Fixe
d
s
o
me typos in comments
.
commit
|
commitdiff
|
tree
2019-01-23
Pau
l
B
auer
Mo
v
e QMMM cha
r
ge setting
t
o grompp
commit
|
commitdiff
|
tree
2019-01-21
M
a
rk Abraham
Cl
e
an up ini
t
ialize_lambdas
commit
|
commitdiff
|
tree
2019-01-21
Kevin Boy
d
Conver
t
gmx_u
p
da
t
e_t to C+
+
commit
|
commitdiff
|
tree
2019-01-17
D
avid v
a
n der Spoel
Allow multiple
coordi
n
ate sets in list
e
d
_
f
o
rces test
.
commit
|
commitdiff
|
tree
2019-01-17
Da
v
id
v
a
n der S
p
oel
Moved one regressionte
s
t to core gr
o
macs
.
commit
|
commitdiff
|
tree
2019-01-13
M
ark Ab
r
aham
I
mprove use of gmxpr
e
p
r
oc
e
ss headers
commit
|
commitdiff
|
tree
2018-12-31
K
ev
i
n Bo
y
d
F
ree more memory in constraints cleanup
commit
|
commitdiff
|
tree
2018-12-30
Da
v
id van
d
e
r
Spoel
M
oved input f
i
les fo
r
tests to si
m
ulatio
n
database
.
commit
|
commitdiff
|
tree
2018-12-28
Kevin B
o
yd
Change t_ex
t
mass po
i
nters to
std::vecto
r
commit
|
commitdiff
|
tree
2018-12-28
Kev
i
n
B
o
yd
Convert g
m
x
_
stochd_t
t
o C++
commit
|
commitdiff
|
tree
2018-12-27
Szilárd Páll
Use s
t
d::swap i
n
LINCS
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
U
s
e
A
tom
P
a
i
r
for L
I
N
CS ind
e
xing
commit
|
commitdiff
|
tree
2018-12-27
Artem Zhmurov
The tests for LINCS and SHAKE constraints
.
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
U
s
e arrayref in LINCS
commit
|
commitdiff
|
tree
2018-12-27
Kevin
Boyd
Use std::vector for trott
e
r_se
q
commit
|
commitdiff
|
tree
2018-12-27
Ke
v
i
n Boyd
Make
all thr
e
ad-mpi threa
d
s re
l
ease cr s
t
ru
c
ture
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix sm
a
ll leak
s
in do_md cleanup
commit
|
commitdiff
|
tree
2018-12-22
David van
d
er Spoel
Revert
"
Removed t_topol
o
gy
from
g
mx m
s
d"
commit
|
commitdiff
|
tree
2018-12-05
D
avid va
n
der Spoel
Adde
d
new testing c
o
de for normal m
o
de an
a
lysis
.
commit
|
commitdiff
|
tree
2018-12-04
D
avi
d
van der Sp
o
el
Small update to mdr
u
n te
s
t
s
.
commit
|
commitdiff
|
tree
2018-12-04
David va
n
der Spoe
l
R
emo
v
ed gmx morph
commit
|
commitdiff
|
tree
2018-12-04
Da
v
id van der
S
poel
R
emoved gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
D
avid van de
r
S
p
o
e
l
Re
m
o
ve
d
g
mx anadock
commit
|
commitdiff
|
tree
2018-11-21
David van
de
r
Spoel
Merge branch 'release-2019
'
commit
|
commitdiff
|
tree
2018-11-19
Mar
k
A
braham
F
ix inefficien
t
shell minimization
commit
|
commitdiff
|
tree
2018-11-18
D
avid van der Spo
e
l
A
dded c
i
tat
i
on for new ana
l
ysis func
t
ionality
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
A
c
tually fix gmx
h
elix segmentation fau
l
t
commit
|
commitdiff
|
tree
2018-10-15
Mark Abraham
Improve
robustness
o
f end-to-end testing
commit
|
commitdiff
|
tree
2018-06-22
Mark Abra
h
am
U
p
d
a
te
e
n
e
rgy a
n
d trajectory fram
e
t
y
pes
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
Prep
a
re for G
R
O
M
ACS 2019 release notes
commit
|
commitdiff
|
tree
2018-06-12
David
van
de
r
Spoel
Let gmx nmeig print thermo
c
hemistry
.
commit
|
commitdiff
|
tree
2018-03-16
David va
n
der Spoel
Split off
e
ntropy
calculati
o
n
t
o se
p
arate file
.
commit
|
commitdiff
|
tree
2018-01-04
E
rik Lindahl
I
m
prov
e
fram
e
ti
m
e/step handling in
t
r
j
conv
commit
|
commitdiff
|
tree
2018-01-03
Erik Li
n
dahl
Fix trjconv f
o
r tdump<fra
m
e
t
ime
s
tep
commit
|
commitdiff
|
tree
2018-01-01
Erik Lindahl
F
ix gmx density for non-mass calculations
commit
|
commitdiff
|
tree
2017-12-28
D
a
vi
d
van der Spoel
Fixes
a
nd
u
pda
t
es fo
r
xplor
2
g
m
l
.
pl a
n
d ato
m
_no
m
.
tb
l
commit
|
commitdiff
|
tree
2017-10-17
David van d
e
r Spoel
Fixed
missin
g
ent
r
i
es
i
n nrnb arrays
.
commit
|
commitdiff
|
tree
2016-10-01
B
erk He
s
s
Fix
i
nputr
e
c initializ
a
ti
o
n in 4 tools
commit
|
commitdiff
|
tree
2016-08-24
David
v
an der Spoel
Added
documentation for she
l
l
potent
i
als
.
commit
|
commitdiff
|
tree
2016-06-27
Davi
d
van
d
er Spoel
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-03-23
Da
v
id
van der S
p
o
el
Removed srenew that
w
as making a
r
r
ay sm
a
ller incorrectly
.
commit
|
commitdiff
|
tree
2016-01-20
D
a
vid van der Spoel
Coup
l
e
o
f new
q
u
otes
commit
|
commitdiff
|
tree
2015-11-24
David van
d
er Spoel
Fixes
n
ew
l
y i
n
troduced
bug in m
a
ke_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David van der Spoel
M
oved d
o
mdec st
r
uctures
o
ut of
c
ommrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-21
David
v
an der Spoel
Merged legacyheade
r
s
/
ty
p
es/qmmmre
c
.
h into mdl
i
b/q
m
mm
.
h
commit
|
commitdiff
|
tree
2015-11-20
D
a
v
i
d
van
der
Spoel
Mov
e
d legacyheader
s
/types/group
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David van de
r
Spoel
Merged lega
c
yhea
d
ers/types/ns
.
h
and nbli
s
t
.
h to mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David
van der
Spoel
Co
m
bine enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Spoel
Me
r
g
ed legacyheaders/nrnb
.
h and types
/
nrnb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van der Sp
o
e
l
Moved mdatom
.
h
f
rom
l
e
gacyheader
/
types to md
t
ypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoe
l
Merge
d
legacyhe
a
ders
/
type
s
/
s
t
a
t
e
.
h into mdtype
s
/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
Davi
d
van der Spoel
Moved
genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoe
l
Moved txtdu
m
p
.
* to fil
e
io
.
commit
|
commitdiff
|
tree
2015-10-15
D
a
vid
van der Spoel
F
reed
memory in legacy statistics r
o
uti
n
es
.
commit
|
commitdiff
|
tree
2015-10-03
D
a
vid van de
r
Spoel
Removed
simple
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Re
m
oved types/nblist
.
h
and types
/
ns
g
r
i
d
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
Dav
i
d
v
an der Spoel
Rem
o
ved type
s
/mdatom
.
h
from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
v
i
d van der Spoel
R
e
moved typ
e
s
/in
p
ut
r
e
c
.
h from typedefs
.
h
and relete
d
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der Sp
o
el
Fi
x
es
b
u
g
in the computation
of Coe
f
fic
i
en
t
of The
r
mal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n
d
e
r Spoel
Removed legacy
h
ea
d
ers/
t
ypes/commrec_fwd
.
h
from typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David va
n
der Sp
o
e
l
R
e
moved <sys/types
.
h> and
"
types/
c
onstr
.
h" from typede
f
s
commit
|
commitdiff
|
tree
2015-09-08
Dav
i
d van der S
p
o
e
l
Mo
v
ed fun
c
t
ions
o
perating
on
f
or
c
e
rec to separate h
e
ad
e
r
.
commit
|
commitdiff
|
tree
2015-09-04
R
ossen Apostolov
Conver
t
ed essentialdyn
a
mic
s
modu
l
e
t
o C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
Avoid intege
r
overfl
o
w in
g
mx
_
w
ham
b
y using gmx_int64_t
.
commit
|
commitdiff
|
tree
2015-08-03
David van der Spoel
Made
out
p
ut from dumping neightborlists
e
asie
r
to read
.
commit
|
commitdiff
|
tree
2015-07-29
Er
i
k Lindahl
Moved a
n
o
ther bunch of mdlib utils to C++
commit
|
commitdiff
|
tree
2015-07-24
Teemu Murtola
R
e
name trnio
.
*
t
o
trri
o
.
*
commit
|
commitdiff
|
tree
2015-05-12
J
o
chen Hub
OpenMP parallelization o
f
g
_
wham
commit
|
commitdiff
|
tree
2015-04-09
David van
d
er Spoel
Cla
r
ified
comme
n
ts
f
o
r time-depende
n
t electric fi
e
l
ds
.
commit
|
commitdiff
|
tree
2015-04-08
David van
d
e
r
S
p
o
el
Fix
e
d incorrect ou
t
p
u
t of gb_alg
o
r
i
t
h
as sa_algorithm
.
commit
|
commitdiff
|
tree
2014-10-28
David van der
S
poel
Even
mor
e
refreshi
n
g quotes
.
commit
|
commitdiff
|
tree
2014-09-17
D
avid
v
an
d
er Spoe
l
M
e
rge
rele
a
se
-
5-0 in
t
o
mast
e
r
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
F
i
xes i
s
sue with vsiten and verlet buffers
.
commit
|
commitdiff
|
tree
2014-06-25
D
avid van der Spoel
Ad
d
ed ch
e
c
k
for domain decompo
s
it
i
on and sh
e
lls
.
commit
|
commitdiff
|
tree
2014-06-22
David va
n
d
er
S
poel
Implemented fa
t
a
l
e
r
ror
f
or nstca
l
c
e
n
e
r
gy!=
1
with shells
.
commit
|
commitdiff
|
tree
2014-06-11
David
va
n
der Spoe
l
Fixes
b
ug where -e and -
d
t flags did not w
o
r
k anymor
e
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Fix
b
u
g writing TNG output from
dump
.
commit
|
commitdiff
|
tree
2014-05-24
Mark Abra
h
am
M
o
v
e
t
ools code to whe
r
e it is
u
s
ed
commit
|
commitdiff
|
tree
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