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Precision fix for rescbt code.
2019-02-18
David van der Spo
e
l
Pre
c
ision
fix for rescbt code
.
commit
|
commitdiff
|
tree
2019-02-16
David van der Spoel
Tests
of restr
a
i
ned lis
t
e
d
poten
t
ia
l
s
.
commit
|
commitdiff
|
tree
2019-02-11
David va
n
d
er Spoel
Remo
v
e buggy
d
ebug output
.
commit
|
commitdiff
|
tree
2019-02-11
David van der
S
p
oel
Tests for polarizati
o
n
f
unctions
.
commit
|
commitdiff
|
tree
2019-02-11
R
ola
n
d Schulz
Remove EmptyArr
a
yR
e
f
commit
|
commitdiff
|
tree
2019-02-08
David van
der Sp
o
el
Further increase of tolerance
f
or angles
.
commit
|
commitdiff
|
tree
2019-02-08
D
avi
d
van de
r
S
poel
Increased
tolerance for angle functions
.
commit
|
commitdiff
|
tree
2019-02-08
Roland Schulz
Fix sign war
n
ing
commit
|
commitdiff
|
tree
2019-02-08
David van der Sp
o
el
Tests fo
r
l
i
sted force po
t
en
t
ials
.
commit
|
commitdiff
|
tree
2019-02-04
M
ark Abr
a
ham
Remove SIMD
support from group s
c
hem
e
commit
|
commitdiff
|
tree
2019-02-04
Paul
Bauer
Fix
segmentation fault i
n
minimi
z
e
commit
|
commitdiff
|
tree
2019-02-02
Ro
l
and Schulz
R
e
named listed-forces t
o
li
s
ted_force
s
commit
|
commitdiff
|
tree
2019-01-26
D
avid
van der Spoel
F
ixed some typos
i
n
c
omme
n
ts
.
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Move Q
M
MM charge set
t
ing to gro
m
p
p
commit
|
commitdiff
|
tree
2019-01-21
Mark Ab
r
aham
Clean up initialize_lambdas
commit
|
commitdiff
|
tree
2019-01-21
Kevi
n
Boyd
Convert gmx_update_t to C++
commit
|
commitdiff
|
tree
2019-01-17
David van der Spoe
l
Allow mul
t
iple coordin
a
te set
s
in listed_for
c
es test
.
commit
|
commitdiff
|
tree
2019-01-17
D
avid
v
an der Spoel
Moved on
e
regressiontest to c
o
re gromacs
.
commit
|
commitdiff
|
tree
2019-01-13
Mark Abraham
Improve use of
gmxp
r
e
p
roc
e
ss
h
eaders
commit
|
commitdiff
|
tree
2018-12-31
K
e
vi
n
Bo
y
d
Free more memory in con
s
traints clea
n
up
commit
|
commitdiff
|
tree
2018-12-30
D
a
vid van d
e
r Spoe
l
Moved input files for tes
t
s to
simulation database
.
commit
|
commitdiff
|
tree
2018-12-28
Ke
v
in Boyd
Change
t
_extmass pointers to std::vector
commit
|
commitdiff
|
tree
2018-12-28
Kevi
n
Bo
y
d
Convert g
m
x_stoc
h
d_
t
to C++
commit
|
commitdiff
|
tree
2018-12-27
Szilárd Páll
Us
e
std::s
w
ap
i
n L
I
NCS
commit
|
commitdiff
|
tree
2018-12-27
Berk Hess
U
se AtomP
a
ir for LINCS i
n
de
x
i
n
g
commit
|
commitdiff
|
tree
2018-12-27
Artem
Z
hmurov
The tests for
L
I
NCS
and S
H
AKE constraint
s
.
commit
|
commitdiff
|
tree
2018-12-27
Berk H
e
ss
Use arrayref in
L
I
N
C
S
commit
|
commitdiff
|
tree
2018-12-27
Kevin
Boyd
Use s
t
d
::
v
ecto
r
f
o
r
t
r
o
tte
r
_seq
commit
|
commitdiff
|
tree
2018-12-27
Kevin Boyd
Mak
e
all thread-mpi threads relea
s
e
cr structure
commit
|
commitdiff
|
tree
2018-12-26
Kevi
n
Boyd
Fix small leaks in
do_m
d
cleanup
commit
|
commitdiff
|
tree
2018-12-22
David va
n
der S
p
oel
Revert "Removed t_topol
o
g
y
from gmx msd"
commit
|
commitdiff
|
tree
2018-12-05
David
v
an der
Spo
e
l
Added ne
w
testing code
for n
o
rm
a
l m
o
de analysis
.
commit
|
commitdiff
|
tree
2018-12-04
Dav
i
d van der
S
poel
Sm
a
ll update to mdr
u
n tests
.
commit
|
commitdiff
|
tree
2018-12-04
David
v
an d
e
r Spoel
Rem
o
ved gmx morph
commit
|
commitdiff
|
tree
2018-12-04
David van de
r
Spo
e
l
R
e
moved
gmx dyndom
commit
|
commitdiff
|
tree
2018-12-04
David van d
e
r Spo
e
l
R
emoved gmx anadock
commit
|
commitdiff
|
tree
2018-11-21
David van der Spoel
Merge branch 'rel
e
ase-
2
019
'
commit
|
commitdiff
|
tree
2018-11-19
Mark A
b
r
aham
Fix in
e
fficient sh
e
ll minimization
commit
|
commitdiff
|
tree
2018-11-18
David v
a
n
der S
p
oel
A
d
ded citation for new analysis fu
n
ctionali
t
y
.
commit
|
commitdiff
|
tree
2018-11-08
P
aul Bau
e
r
Actually fi
x
gmx helix
s
e
gm
e
n
t
ation fault
commit
|
commitdiff
|
tree
2018-10-15
Mark Ab
r
aham
I
mprove robus
t
nes
s
o
f
e
n
d
-
to-end
testing
commit
|
commitdiff
|
tree
2018-06-22
Mark Abr
a
ha
m
Updat
e
energy
and
t
rajec
t
ory
frame
t
y
p
e
s
commit
|
commitdiff
|
tree
2018-06-12
Mark Abraham
Prepare for GROMACS 2019 release notes
commit
|
commitdiff
|
tree
2018-06-12
D
a
v
id van der Spoel
Le
t
gmx
nmeig print ther
m
o
ch
e
mistry
.
commit
|
commitdiff
|
tree
2018-03-16
Davi
d
van der Spoel
Split off en
t
ropy c
a
lcula
t
ion to separ
a
t
e
file
.
commit
|
commitdiff
|
tree
2018-01-04
Er
i
k Lindahl
Improv
e
fra
m
e time/step hand
l
ing in trj
c
onv
commit
|
commitdiff
|
tree
2018-01-03
Erik Lindah
l
Fix trjconv
f
o
r
tdum
p
<
f
rame timestep
commit
|
commitdiff
|
tree
2018-01-01
E
r
ik Lindahl
Fix gmx density for non-mass c
a
lculati
o
ns
commit
|
commitdiff
|
tree
2017-12-28
David
v
a
n der Spoel
F
i
xes and upda
t
e
s for xpl
o
r2g
m
l
.
pl a
n
d ato
m
_nom
.
tbl
commit
|
commitdiff
|
tree
2017-10-17
David van der Spo
e
l
F
ixed missing entr
i
e
s
i
n
nrnb ar
r
ays
.
commit
|
commitdiff
|
tree
2016-10-01
Berk Hess
F
ix in
p
utrec initi
a
l
ization in
4
tools
commit
|
commitdiff
|
tree
2016-08-24
D
av
i
d van der Spoel
Added
documentat
i
on for shell
p
ot
e
ntials
.
commit
|
commitdiff
|
tree
2016-06-27
David van der Sp
o
el
Made gmx dos work ag
a
i
n
.
commit
|
commitdiff
|
tree
2016-03-23
David
v
a
n
der S
p
o
e
l
R
emoved srenew
t
hat
w
as
m
aki
n
g
ar
r
a
y
smaller inco
r
rectly
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoel
Couple of new quotes
commit
|
commitdiff
|
tree
2015-11-24
Da
v
id van
d
er Spoel
Fixes n
e
wl
y
introduced bug i
n
make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
David van
d
er Spoel
Mo
v
ed domde
c
structures
out of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-21
Dav
i
d van der Spoel
Mer
g
ed legacyheaders/typ
e
s
/
qmmmrec
.
h
into mdlib/
q
mmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van der
S
p
o
el
M
oved legac
y
headers/
t
ypes/group
.
h
to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van der
Spoe
l
Merged legacyheaders/types/ns
.
h and nblis
t
.
h to mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r Spoel
Combine enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van
d
e
r
Spoel
M
e
rg
e
d legacyheaders
/
nrnb
.
h and types/nrnb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
Da
v
id v
a
n
d
er Spoel
M
o
v
e
d
m
d
at
o
m
.
h f
r
om leg
a
cyhea
d
er/types to mdtyp
e
s
.
commit
|
commitdiff
|
tree
2015-11-15
David van
der Spoel
M
e
rged leg
a
cyheaders/types/state
.
h into mdtypes
/
s
ta
t
e
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der
S
poel
Moved genb
o
rn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
M
o
v
ed txtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-10-15
Davi
d
van der Spoel
Freed m
e
mory in legacy
statistic
s
routin
e
s
.
commit
|
commitdiff
|
tree
2015-10-03
Davi
d
van der
S
po
e
l
Removed sim
p
le
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Removed types/nblis
t
.
h and
t
ypes/nsgrid
.
h
from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van de
r
Spoel
R
e
moved t
y
p
es/
m
da
t
om
.
h
from t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van d
e
r Sp
o
el
Remo
v
e
d types/inputre
c
.
h
from typedefs
.
h
a
n
d releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van der Spoel
Fixe
s
bug in the computation of Coeffic
i
ent of
Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
Da
v
i
d van der Spoel
Removed legacyh
e
aders/types/commrec
_
fwd
.
h
f
rom typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
avid van
d
er Spoel
Removed <sys/t
y
pes
.
h
>
and "types/constr
.
h" fr
o
m
typ
e
defs
commit
|
commitdiff
|
tree
2015-09-08
Dav
i
d van der S
p
oel
Mov
e
d fu
n
ctions operating on forcer
e
c t
o
s
e
parate h
e
ader
.
commit
|
commitdiff
|
tree
2015-09-04
Rossen Apostolo
v
Conv
e
rted e
s
sentialdyn
a
mics modu
l
e
to C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
A
vo
i
d
in
t
eger overflow in gmx_wham by using gmx_int64_t
.
commit
|
commitdiff
|
tree
2015-08-03
David van der
Spoel
Made
output from d
u
m
ping neightborlist
s
ea
s
ier to
r
ead
.
commit
|
commitdiff
|
tree
2015-07-29
Erik Lindahl
Moved another b
u
nch of mdlib
u
tils
t
o C
+
+
commit
|
commitdiff
|
tree
2015-07-24
T
e
emu
Murtola
Rename trnio
.
*
to trr
i
o
.
*
commit
|
commitdiff
|
tree
2015-05-12
Joche
n
Hub
OpenM
P
parallelization of
g
_wham
commit
|
commitdiff
|
tree
2015-04-09
D
a
vi
d
van der Spo
e
l
C
larified comments for time-d
e
pendent electric fiel
d
s
.
commit
|
commitdiff
|
tree
2015-04-08
David
van d
e
r S
p
o
el
Fix
e
d incorrect output of
g
b_algo
r
ith as
s
a_algorithm
.
commit
|
commitdiff
|
tree
2014-10-28
D
avid van der
Spoel
Ev
e
n more refreshin
g
q
u
otes
.
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoel
Me
r
ge
rele
a
se-5-0 into ma
s
ter
commit
|
commitdiff
|
tree
2014-08-30
D
a
vid va
n
der S
p
oel
Fixes issue
w
it
h
vsiten and
verl
e
t buffers
.
commit
|
commitdiff
|
tree
2014-06-25
Da
v
id van der Spoel
Added check f
o
r dom
a
in decomposition
and shells
.
commit
|
commitdiff
|
tree
2014-06-22
Davi
d
v
a
n d
e
r Spo
e
l
Impleme
n
ted fatal error for nstcalcenergy!=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-11
David van der
Spoel
Fixe
s
bug wher
e
-e a
n
d
-d
t
fla
g
s
d
id
n
ot work anymore
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus
L
u
ndborg
Fix bug wri
t
ing TNG ou
t
put from dump
.
commit
|
commitdiff
|
tree
2014-05-24
Mark
A
br
a
ham
Move tools c
o
d
e to where
i
t is used
commit
|
commitdiff
|
tree
2014-05-16
David van
d
e
r
Spoel
Fixes
a
co
m
plicated bug in g
_
anaeig
.
commit
|
commitdiff
|
tree
2014-02-10
Da
v
id
v
an
der Spoel
Moved condi
t
ional cmake code
f
or vmdio
.
commit
|
commitdiff
|
tree
2013-12-23
David van der Spoel
Fixed compi
l
at
i
o
n
i
s
sue due to g
c
c4
.
8
commit
|
commitdiff
|
tree
2013-07-24
Da
v
id van der Spo
e
l
Fixes
#
1
312 unin
i
tialized
e
rror
i
n g_enemat
.
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
Fixed two compi
l
ation i
s
sues
.
commit
|
commitdiff
|
tree
2013-05-02
David
van
d
er Spoel
Fixes
#1238 g_hydo
r
der does
not call
s
et_pbc
.
commit
|
commitdiff
|
tree
2013-03-07
David van d
e
r Sp
o
el
Fixes #
1
183 PBC bug in g_mindist
commit
|
commitdiff
|
tree
2013-02-13
Da
v
id van
d
er Spoel
Plain text quotes
.
commit
|
commitdiff
|
tree
2012-11-26
D
av
i
d
v
an der Spoel
Fixes #1035
N
aN in g_
c
l
uster
output
.
commit
|
commitdiff
|
tree
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