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Further increase of tolerance for angles.
2019-02-08
David
van der S
p
oel
Further incr
e
ase of to
l
e
r
ance
for angles
.
commit
|
commitdiff
|
tree
2019-02-08
David va
n
der Spoel
Increased tolerance for
ang
l
e f
u
nctions
.
commit
|
commitdiff
|
tree
2019-02-08
R
o
l
a
nd Sc
h
ulz
Fix
sign w
a
rning
commit
|
commitdiff
|
tree
2019-02-08
D
avid
v
an der Spoel
T
ests for
l
isted
f
orce poten
t
ials
.
commit
|
commitdiff
|
tree
2019-02-04
Ma
r
k Abraham
Remove
S
IMD
support from group s
c
heme
commit
|
commitdiff
|
tree
2019-02-04
P
aul Bauer
F
ix se
g
menta
t
ion fault
i
n minimi
z
e
commit
|
commitdiff
|
tree
2019-02-02
Roland Sch
u
lz
Renamed
listed-forces
t
o listed_
f
or
c
es
commit
|
commitdiff
|
tree
2019-01-26
David van der Spoel
Fixe
d
some typos in comments
.
commit
|
commitdiff
|
tree
2019-01-23
Paul
B
a
uer
Mov
e
Q
M
MM charge s
e
t
t
i
ng to grompp
commit
|
commitdiff
|
tree
2019-01-21
Mark Abr
a
h
am
Clean up ini
t
ialize_lambdas
commit
|
commitdiff
|
tree
2019-01-21
K
e
vin Boyd
Convert g
m
x_update_t t
o
C++
commit
|
commitdiff
|
tree
2019-01-17
Dav
i
d
van
d
er Spoel
Allow multiple coordi
n
ate sets in l
i
sted_forces test
.
commit
|
commitdiff
|
tree
2019-01-17
Da
v
id
v
an der Spoel
Move
d
one r
e
gressiontest to core gromacs
.
commit
|
commitdiff
|
tree
2019-01-13
Mark
Abraham
Im
p
r
o
ve use of g
m
xpreproc
e
ss headers
commit
|
commitdiff
|
tree
2018-12-31
Kevin Boyd
Fre
e
more memory in constr
a
ints clean
u
p
commit
|
commitdiff
|
tree
2018-12-30
David van der Spo
e
l
Moved in
p
ut fi
l
es for
tests to simul
a
ti
o
n
databa
s
e
.
commit
|
commitdiff
|
tree
2018-12-28
Kevin Bo
y
d
Change
t
_extmass poi
n
t
e
rs to std::vector
commit
|
commitdiff
|
tree
2018-12-28
K
e
vin Boyd
Convert gmx_stochd
_
t to C++
commit
|
commitdiff
|
tree
2018-12-27
Szilárd Pál
l
Use std::swap in LINCS
commit
|
commitdiff
|
tree
2018-12-27
Ber
k
Hess
Use AtomPair for LINCS indexing
commit
|
commitdiff
|
tree
2018-12-27
Ar
t
e
m Zhmurov
T
he tests for LINCS and SH
A
KE constraints
.
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
Use array
r
ef
i
n
LINCS
commit
|
commitdiff
|
tree
2018-12-27
Kev
i
n Boyd
U
s
e
s
td
:
:vect
o
r
for trotter_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Make all thr
e
ad-mpi th
r
eads release cr structure
commit
|
commitdiff
|
tree
2018-12-26
Kevin Boyd
Fix small
l
e
a
ks
i
n
d
o
_
md cle
a
nup
commit
|
commitdiff
|
tree
2018-12-22
David va
n
der Spoel
Rever
t
"Re
m
oved t_topology f
r
om gmx msd
"
commit
|
commitdiff
|
tree
2018-12-05
David van
der Spoel
Ad
d
ed new testing
c
od
e
fo
r
normal
m
o
d
e anal
y
sis
.
commit
|
commitdiff
|
tree
2018-12-04
D
a
v
i
d
van
der Spoel
S
mall update to mdrun tests
.
commit
|
commitdiff
|
tree
2018-12-04
Dav
i
d van der Spo
e
l
Removed gmx morph
commit
|
commitdiff
|
tree
2018-12-04
David van der Spoel
Removed gmx dynd
o
m
commit
|
commitdiff
|
tree
2018-12-04
D
a
vid van
d
er Spo
e
l
Removed gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
D
a
v
id van der Spoel
Me
r
ge branc
h
'release-2019'
commit
|
commitdiff
|
tree
2018-11-19
Mar
k
Abraham
Fix inefficient shell minimization
commit
|
commitdiff
|
tree
2018-11-18
Dav
i
d
van
d
er Spoel
Add
e
d
c
itation for ne
w
ana
l
ysis
f
uncti
o
nality
.
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
A
c
tuall
y
fix gmx helix segm
e
ntation fault
commit
|
commitdiff
|
tree
2018-10-15
M
a
r
k Abraham
Improve robustness
o
f end-to
-
e
n
d
testing
commit
|
commitdiff
|
tree
2018-06-22
Mark Ab
r
aham
Updat
e
energy and traj
e
ct
o
ry fr
a
me types
commit
|
commitdiff
|
tree
2018-06-12
Mark Abra
h
am
Prepa
r
e for GROMACS 20
1
9
relea
s
e notes
commit
|
commitdiff
|
tree
2018-06-12
D
avid va
n
der
S
p
oel
L
e
t gmx
n
m
eig
print ther
m
ochemistr
y
.
commit
|
commitdiff
|
tree
2018-03-16
David
van der Spoel
Split off entropy c
a
lculation to separate file
.
commit
|
commitdiff
|
tree
2018-01-04
E
rik Lindahl
Improve frame time/step handli
n
g in trjconv
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindahl
F
i
x
tr
j
conv for td
u
mp
<
frame t
i
mestep
commit
|
commitdiff
|
tree
2018-01-01
Erik Lind
a
hl
F
i
x gmx d
e
n
s
i
ty for non-mass c
a
l
c
ula
t
i
o
ns
commit
|
commitdiff
|
tree
2017-12-28
David van der Sp
o
el
Fixes and updates for xplor2gml
.
pl and ato
m
_nom
.
t
b
l
commit
|
commitdiff
|
tree
2017-10-17
David van der Spoel
Fixed
m
issing entries in nrnb array
s
.
commit
|
commitdiff
|
tree
2016-10-01
Berk H
e
s
s
Fix inputr
e
c initialization in 4
t
oo
l
s
commit
|
commitdiff
|
tree
2016-08-24
David
van der
S
poel
Added docu
m
entation for shell potentials
.
commit
|
commitdiff
|
tree
2016-06-27
D
a
vid van
d
e
r
Spoel
M
a
de
g
m
x
do
s
work again
.
commit
|
commitdiff
|
tree
2016-03-23
David
v
an de
r
Spoel
Rem
o
ved srenew that was maki
n
g arr
a
y sm
a
ller
inco
r
rectly
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoel
Couple
o
f new q
u
otes
commit
|
commitdiff
|
tree
2015-11-24
David van der
S
po
e
l
F
ixes n
e
wly
introdu
c
ed b
u
g in make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David van der Spo
e
l
M
ove
d
domdec structures out
o
f commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Me
r
ged legacyheaders/typ
e
s
/qmmmrec
.
h in
t
o
mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
David van
der S
p
oel
M
o
v
ed legacyheaders/types/group
.
h to mdtype
s
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n der Spoel
Merged legacyheaders/types/ns
.
h and nb
l
ist
.
h t
o
mdtyp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David
van de
r
Spoel
Combine
e
nums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid van der Spoel
M
e
rged l
e
gac
y
header
s
/
n
rnb
.
h and types/nr
n
b
.
h
to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid van de
r
Spoel
Moved mdatom
.
h from le
g
acy
h
eader/types to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-15
D
a
vid van der Spoel
Merge
d
l
egacyheader
s
/types/
s
tate
.
h into mdtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der
S
poel
Moved g
e
nb
o
rn
.
h to
mdl
i
b
commit
|
commitdiff
|
tree
2015-11-12
David
van der
S
p
o
el
Moved txtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-10-15
David van der Spoel
Freed m
e
mory in legacy statistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der
Spoel
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-09-30
Da
v
id
v
an
d
e
r
Spoel
Remo
v
ed types/nblist
.
h
a
nd type
s
/n
s
gr
i
d
.
h from type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der
S
poel
Removed
types/mdatom
.
h f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van
d
e
r
Spo
e
l
R
e
moved types/
i
nputrec
.
h from
t
ypedef
s
.
h
a
nd releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
D
a
v
id van der Spoel
F
i
xes bug in t
h
e computation of Coeffic
i
ent of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
David van der Spo
e
l
Removed legacyhea
d
ers/types/commr
e
c_fwd
.
h from typed
e
f
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Removed <sys/typ
e
s
.
h
> and "type
s
/constr
.
h" fro
m
typedefs
commit
|
commitdiff
|
tree
2015-09-08
David van der Spoe
l
Moved func
t
ions operating on
forcer
e
c to s
e
parate
header
.
commit
|
commitdiff
|
tree
2015-09-04
Ross
e
n Apostolov
Converted essentialdy
n
amics modu
l
e to C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla
Voß
Avoid integer overf
l
ow i
n
gmx_wham by using gm
x
_
int6
4
_t
.
commit
|
commitdiff
|
tree
2015-08-03
D
avi
d
van de
r
Spoe
l
Made output from dumping neightborlists easier t
o
re
a
d
.
commit
|
commitdiff
|
tree
2015-07-29
Erik
L
i
ndahl
Mov
e
d
a
n
other bunch of mdlib utils
t
o
C++
commit
|
commitdiff
|
tree
2015-07-24
Teem
u
Murt
o
la
Rename t
r
nio
.
* to trrio
.
*
commit
|
commitdiff
|
tree
2015-05-12
Jochen Hub
OpenMP parall
e
lization of g_wh
a
m
commit
|
commitdiff
|
tree
2015-04-09
Dav
i
d van d
e
r Spo
e
l
C
l
arified
com
m
ents f
o
r t
i
me-dependent el
e
c
t
ric fiel
d
s
.
commit
|
commitdiff
|
tree
2015-04-08
David va
n
der Spoel
Fi
x
ed incorre
c
t outp
u
t of gb_alg
o
rith as s
a
_a
l
gorithm
.
commit
|
commitdiff
|
tree
2014-10-28
David van der Spo
e
l
Even more refreshing
q
uotes
.
commit
|
commitdiff
|
tree
2014-09-17
D
av
i
d
v
an der Sp
o
el
Merge rele
a
s
e
-5-0 into master
commit
|
commitdiff
|
tree
2014-08-30
D
a
vid van der Spoe
l
F
ixes issu
e
wi
t
h vsiten
and
ve
r
let buffers
.
commit
|
commitdiff
|
tree
2014-06-25
David van der Spoel
Added check f
o
r domain decompo
s
ition and shells
.
commit
|
commitdiff
|
tree
2014-06-22
David
v
an der Spoel
I
m
plemented fat
a
l
er
r
or f
o
r
n
stcalc
e
n
e
rgy!=1
with shell
s
.
commit
|
commitdiff
|
tree
2014-06-11
David v
a
n der Sp
o
e
l
Fixes bug wh
e
r
e
-e and -dt fla
g
s did n
o
t work anymore
.
commit
|
commitdiff
|
tree
2014-05-31
M
agnus Lundborg
Fix bug writing TNG output
f
rom dum
p
.
commit
|
commitdiff
|
tree
2014-05-24
M
a
r
k
Abraham
M
o
ve tools code
t
o
where
it
i
s used
commit
|
commitdiff
|
tree
2014-05-16
David va
n
der Spoel
Fixes
a complicated bug
i
n
g
_anaeig
.
commit
|
commitdiff
|
tree
2014-02-10
David van
der Spoel
Moved conditional cmake co
d
e
f
or vmdio
.
commit
|
commitdiff
|
tree
2013-12-23
Dav
i
d
van d
e
r Spoel
Fixed
compilati
o
n
issue due to gcc
4
.
8
commit
|
commitdiff
|
tree
2013-07-24
Da
v
id v
a
n der Spoel
Fixes #1312 uninitialized e
r
ror
in g_enemat
.
commit
|
commitdiff
|
tree
2013-05-16
David van d
e
r
Spoel
Fixed two co
m
pilation issues
.
commit
|
commitdiff
|
tree
2013-05-02
David van
d
e
r
Spoel
Fi
x
es #1238
g
_hy
d
order d
o
es not c
a
ll set_pbc
.
commit
|
commitdiff
|
tree
2013-03-07
David van der Spoel
Fixe
s
#1
1
83 PB
C
b
u
g
in g_
m
i
n
dist
commit
|
commitdiff
|
tree
2013-02-13
D
avi
d
va
n
de
r
Spoel
Plain text quo
t
es
.
commit
|
commitdiff
|
tree
2012-11-26
David van
d
er Spoe
l
Fixes #
1
035 N
a
N in g_c
l
uster
ou
t
put
.
commit
|
commitdiff
|
tree
2012-11-20
D
a
vid van der Sp
o
el
Fixes bug
i
n
g
_h
b
ond
t
hat makes
i
t prod
u
c
e
fatal error
.
commit
|
commitdiff
|
tree
2012-10-21
David
v
an der S
p
oel
F
i
x
e
d Bug #593 about me
m
ory hol
e
i
n
trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
David van der
S
poe
l
Set return valu
e
to FALSE (0) in estimate_dt
i
n libx
d
rf
.
c
commit
|
commitdiff
|
tree
2012-09-07
Davi
d
van der Spoel
Ad
a
p
ted NMR related data to new
p
db for
m
at
.
commit
|
commitdiff
|
tree
2012-09-04
D
a
v
i
d van der Spoel
Made tuto
r
ial
s
light
l
y
less con
f
using
.
commit
|
commitdiff
|
tree
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