repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fixed bug in gmx disres indexing arrays.
2017-08-03
Davi
d
van d
e
r Spoel
Fix
e
d b
u
g in g
m
x d
i
sre
s
indexing arrays
.
commit
|
commitdiff
|
tree
2017-08-02
B
e
rk Hess
Make
l
o
op var
i
ab
l
es in orires
.
cpp local
commit
|
commitdiff
|
tree
2017-08-02
Berk
H
ess
Ad
d
check
f
o
r
nr of orie
n
tation restrai
n
ts
commit
|
commitdiff
|
tree
2017-07-19
David v
a
n der
Sp
o
e
l
Fixed
t
e
st-order de
p
end
e
nc
y
i
n
gm
x
preprocess test
s
.
commit
|
commitdiff
|
tree
2017-07-19
D
a
vid van der Spoe
l
Fix non-reprod
u
cability of
clustsize tests
.
commit
|
commitdiff
|
tree
2017-04-29
C
a
rst
e
n Ku
t
z
n
e
r
Minor header
f
ile cleanup
in ED, IM
D
and CompEL modules
commit
|
commitdiff
|
tree
2017-04-22
Mark Abraham
C
l
ean up
m
emory usa
g
e with oe
n
v and xvg writing
commit
|
commitdiff
|
tree
2017-03-13
Teem
u
M
u
rtol
a
Improve o
p
ti
o
n support
&
tests for key-value trees
commit
|
commitdiff
|
tree
2017-03-13
Teemu M
u
rtola
Remov
e
manual alignm
e
nt
f
rom InMemorySerializer
commit
|
commitdiff
|
tree
2017-03-12
Te
e
mu
Murtola
Consist
e
nt
TextWriter trail
i
ng white
s
pace han
d
ling
commit
|
commitdiff
|
tree
2017-03-12
David va
n
der Spoel
Ad
d
e
d tests for gmx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
Vedran Mi
l
etić
Document
that we now support AMD GCN on Mesa/LLVM
commit
|
commitdiff
|
tree
2017-02-28
B
erk Hes
s
Ad
d
l
o
ad b
a
l
a
nce fr
a
ctio
n
t
o
D
L
B print
commit
|
commitdiff
|
tree
2017-02-28
Teemu Mu
r
tola
More documentation
for key-value
t
r
ees
commit
|
commitdiff
|
tree
2017-02-27
David van der Spoel
Fixe
s
bug
in gmx solvate
with -shel
l
that yielded
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-09
Aleksei I
u
pinov
A
dd
i
n
itializat
i
o
n
to d
v
dlambda i
n
bonded f
o
r
c
es
tests
commit
|
commitdiff
|
tree
2017-02-08
Mark Ab
r
aham
Remove docs for unimpl
e
m
ented
t
rjc
o
nv -cluste
r
c
enter
commit
|
commitdiff
|
tree
2017-02-02
Ma
r
k Abraham
Cla
r
ify use of t
a
u-p and p
c
oupltype
commit
|
commitdiff
|
tree
2017-01-30
Mark Abr
a
ham
Don't print in
v
alid
p
erforma
n
ce
da
t
a
commit
|
commitdiff
|
tree
2016-12-14
Ma
r
k Abraham
Fix mi
s
leading parallelization
d
o
c
s
f
o
r gmx wham
commit
|
commitdiff
|
tree
2016-11-21
Alek
s
ei Iupinov
Move hardcoded PME g
r
id inde
x
in
g
co
n
sta
n
ts i
n
to he
a
der
commit
|
commitdiff
|
tree
2016-11-18
Da
v
id van
d
er Spoel
Added first tes
t
s of b
o
n
ded
force functions
.
commit
|
commitdiff
|
tree
2016-11-16
Mark
A
braham
Enh
a
nced Ar
r
ayRef
commit
|
commitdiff
|
tree
2016-11-16
Ma
r
k Abrah
a
m
C
reated paddedvector
.
h
commit
|
commitdiff
|
tree
2016-10-24
Teem
u
Murtola
E
l
ectric
f
ie
l
d
m
dp parsing using optio
n
s
commit
|
commitdiff
|
tree
2016-10-24
Tee
m
u Murto
l
a
Support for defau
l
t v
a
lues from Opt
i
ons to Key
V
a
l
ueTr
e
e
commit
|
commitdiff
|
tree
2016-10-14
Be
r
k
H
e
s
s
Ap
p
ly B
e
rendsen
P-couple at n
s
t
p
co
u
ple step
s
commit
|
commitdiff
|
tree
2016-10-14
Teemu
M
urtola
Use g
m
x_mtop
_
t
in sele
c
t
ions, part 3
commit
|
commitdiff
|
tree
2016-10-13
Teemu Murt
o
l
a
G
e
tt
e
r for
m
apped paths
from Key
V
alueTreeTran
s
form
commit
|
commitdiff
|
tree
2016-10-08
B
e
r
k
H
ess
Add re
a
dCon
f
AndTopol
o
gy
commit
|
commitdiff
|
tree
2016-10-03
Philip Loche
E
W
3DC for
n
on-neutral s
y
stem
s
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Use st
d
::vect
o
r in t_state
commit
|
commitdiff
|
tree
2016-09-29
Berk Hess
Add f
l
ags
fo
r
optional
t
_atom
s
entries
commit
|
commitdiff
|
tree
2016-09-20
Berk He
s
s
Remove state duplic
a
tion in se
r
ial runs
commit
|
commitdiff
|
tree
2016-09-20
D
a
vid van der
Spoel
Made correlation func
t
ion routine use std::vec
t
or
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Made distance
restraints work with threads and DD
commit
|
commitdiff
|
tree
2016-09-15
A
leksei Iup
i
n
o
v
M
o
ve th
e
P
ME Ewald coef
f
i
cients to
th
e
PME
struct
u
r
e
commit
|
commitdiff
|
tree
2016-09-13
Roland Sc
h
ulz
Tidy: mo
d
e
r
n
i
ze-use-
e
mpla
c
e
commit
|
commitdiff
|
tree
2016-09-13
Berk Hess
Change
E
D and sw
a
pstate to pointers
i
n t_state
commit
|
commitdiff
|
tree
2016-09-11
Vedran Miletić
Pr
i
nt OpenC
L
e
r
ror string
instead of error code
commit
|
commitdiff
|
tree
2016-09-10
Berk Hess
Remove continuat
i
o
n
from convert_t
p
r
commit
|
commitdiff
|
tree
2016-09-10
Al
e
k
sei Iu
p
inov
Fix P
M
E data dest
r
u
ctor no
t
b
e
ing call
e
d
commit
|
commitdiff
|
tree
2016-09-05
David va
n
der Spoel
M
e
rge
"
Merge branch rele
a
se-
2
016"
commit
|
commitdiff
|
tree
2016-08-27
Szilárd
P
á
ll
Make ASA
N
/TS
A
N/MSAN bu
i
l
d types easier to
d
iscover
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
Stop usi
n
g
g
m
x_fatal i
n
g
rompp
commit
|
commitdiff
|
tree
2016-08-27
Teem
u
Murtola
Su
p
port Ke
y
ValueTr
e
e
ob
j
ects in refdata
commit
|
commitdiff
|
tree
2016-08-27
Berk
Hess
Reduce
r
o
unding error
s
in SETTLE
commit
|
commitdiff
|
tree
2016-08-27
Ro
l
and
Schulz
F
ix b
u
ild with GMX_USE_TNG=off
commit
|
commitdiff
|
tree
2016-07-31
David v
a
n
der S
p
o
el
Merge "Merge bra
n
ch releas
e
-5-1 int
o
release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Miletić
Pr
i
nt
w
orking
d
ir bef
o
re command li
n
e
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Merge
"Me
r
g
e
br
a
nch release-5-1 in
t
o release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szi
l
árd
Páll
U
s
er gu
i
de clarifications
commit
|
commitdiff
|
tree
2016-07-07
B
e
rk
H
ess
Relax p
u
l
l PBC
check
commit
|
commitdiff
|
tree
2016-07-03
B
e
r
k Hess
A
d
d
g
rompp check for
p
ull
g
roup
commit
|
commitdiff
|
tree
2016-06-26
Be
r
k
H
e
s
s
Fix vsite b
u
g wit
h
M
PI+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix
b
ug with fbposres+MPI+Op
e
nMP
commit
|
commitdiff
|
tree
2016-05-30
B
erk Hess
Add
g
rompp check for unbound at
o
ms
commit
|
commitdiff
|
tree
2016-05-08
Mark Abraham
Fix consta
n
ts,
units and
conversion factors
commit
|
commitdiff
|
tree
2015-12-09
Teemu Murtola
Split t
x
tdu
m
p
.
*,
part 1
commit
|
commitdiff
|
tree
2015-12-05
Ma
g
nus
L
undborg
Write forces and velocitie
s
to comp
r
essed TNG
.
commit
|
commitdiff
|
tree
2015-11-22
David van
d
er Spoel
Clea
n
u
ps in legacyheader/
t
y
p
es
/
commrec
.
h
commit
|
commitdiff
|
tree
2015-11-20
Mark Abraham
Split wa
l
lc
y
cle in
t
er
f
a
ce
commit
|
commitdiff
|
tree
2015-11-14
Berk
Hes
s
Optimized the
b
onded
t
h
read force reduction
commit
|
commitdiff
|
tree
2015-11-12
Dav
i
d
van
de
r
Spoel
Mov
e
d copyrite
.
* to
f
i
l
e
i
o
f
rom gmxlib and legacyh
e
aders
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Spoel
Moved pb
c
/cut-off related utilities from typedef
s
t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Berk H
e
s
s
F
i
xed nbnxn_4xN performan
c
e
r
egressi
o
n
commit
|
commitdiff
|
tree
2015-10-07
B
e
rk
H
ess
Fix bugs with
intermol inter
a
ctions an
d
DD
commit
|
commitdiff
|
tree
2015-10-02
D
a
v
id van der Spo
e
l
Removed simple
.
h from nb_kernel
_
avx_256_
X
X
commit
|
commitdiff
|
tree
2015-10-01
Tee
m
u
Murt
o
la
Enable t
i
me
u
nit and select
i
ons in I
C
omma
n
dLineOptionsModule
commit
|
commitdiff
|
tree
2015-09-29
M
ark Abraham
Cle
a
n up of t
a
bles code
commit
|
commitdiff
|
tree
2015-09-29
Mark
A
braham
Move tabl
e
s
.
c to new module and C++
commit
|
commitdiff
|
tree
2015-09-22
David van der Spoel
Re
m
oved fou
r
inclu
d
es from l
e
g
acyheaders/typedef
s
.
h
commit
|
commitdiff
|
tree
2015-07-29
Erik Lindahl
Update naming standards
t
o
a
void hu
n
garian n
o
tation
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
M
ark Ab
r
aha
m
More
q
uotes
commit
|
commitdiff
|
tree
2014-09-22
E
r
ik Lindahl
M
ore quotes
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtola
Add
s
upport for
c
u
m
ula
t
i
ve histo
g
rams
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
Made shells work with
t
he Verl
e
t sch
e
m
e
commit
|
commitdiff
|
tree
2014-06-12
B
erk H
e
ss
M
ade gmxcheck -rmsd work again with forces
commit
|
commitdiff
|
tree
2014-06-12
Erik
L
indahl
Make sure
g
enres
t
r
uses the disre_up2 parameter
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Rem
o
ved un
d
ocument
e
d -map and -mdata options from g_sham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lind
a
hl
A
l
ways w
r
ite o
u
tpu
t
from geni
o
n
commit
|
commitdiff
|
tree
2014-06-11
Be
r
k Hess
Made repl_ex
time step more readabl
e
commit
|
commitdiff
|
tree
2014-06-07
T
e
e
mu Murtola
Improve
(Se
l
ection|FileName)OptionM
a
nager handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Repl
a
ce all com
m
and line
par
s
ing with
Options
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u Murt
o
la
Move residuetype handling to its
own file
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtol
a
Re
m
ove
support for "old" index file format
commit
|
commitdiff
|
tree
2014-05-31
Magnu
s
Lund
b
o
r
g
Bug fi
x
i
n
t
he TNG
lib
r
ary to improve readi
n
g
.
commit
|
commitdiff
|
tree
2014-05-18
T
eemu Murtol
a
Move 3dv
i
ew
.
* to
programs
/
view/
commit
|
commitdiff
|
tree
2014-03-17
Teemu Murtola
Update manu
a
l analysis
sect
i
o
n
commit
|
commitdiff
|
tree
2014-02-21
Ni
n
a Fis
c
her
Added
new amber99s
b
-ildn-bsc0 force field
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Abrah
a
m
Clea
n
up aft
e
r gmxcpp
commit
|
commitdiff
|
tree