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
Added missing .mdp file documentation for the enforced rotation module
2017-07-10
Ca
r
sten
Kutzn
e
r
Added missing
.
mdp file doc
u
ment
a
tion for the
e
nfo
r
ced
.
.
.
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kutzner
M
o
v
e
d essential dyn
a
mics initiali
z
at
i
on call in
t
o
do
_
md
(
)
commit
|
commitdiff
|
tree
2017-06-09
Berk Hess
R
e
pla
c
e
iso by instead of
commit
|
commitdiff
|
tree
2017-06-09
Carsten Kut
z
ner
Adopt and do
c
ument
i
mplementation policy for MD modul
e
s
commit
|
commitdiff
|
tree
2017-06-08
Berk Hess
F
i
x
COM pull force
w
ith S
D
commit
|
commitdiff
|
tree
2017-06-07
Berk Hess
A
v
o
id grompp charge war
n
ing
with r
o
un
d
ing
commit
|
commitdiff
|
tree
2017-06-05
Szilár
d
Páll
Add
CUDA 8
.
0 + SIMD pre
-
submi
t
test
commit
|
commitdiff
|
tree
2017-06-04
Berk Hes
s
Fix c
h
eckpoint r
e
ading without
ene
r
gy histo
r
y
commit
|
commitdiff
|
tree
2017-05-30
Mark Abra
h
a
m
Fix NVML error messages
commit
|
commitdiff
|
tree
2017-05-29
Jiri Kraus
Update Fi
n
dNV
M
L
to fix #2061
commit
|
commitdiff
|
tree
2017-05-27
B
erk Hess
M
ade
dupli
c
a
te atoms in bon
d
e
ds an e
r
ror
commit
|
commitdiff
|
tree
2017-05-23
Erik L
i
ndahl
Update
d
cool quotes
commit
|
commitdiff
|
tree
2017-05-23
B
e
rk Hess
Add con
s
erved
quan
t
ity for
B
erendsen
P
-couple
commit
|
commitdiff
|
tree
2017-05-23
Szilárd Pál
l
Add basic doxygen for the Verlet nonbonded
m
odul
e
commit
|
commitdiff
|
tree
2017-05-23
Berk Hes
s
Add c
o
ns
e
rve
d
q
.
for PR and Be
r
endsen
T-c
o
uple
commit
|
commitdiff
|
tree
2017-05-23
Berk Hess
Make DD setup obey P
M
E rest
r
ictions
commit
|
commitdiff
|
tree
2017-05-22
B
erk
H
e
ss
Introduce O
b
servable
s
History contain
e
r
commit
|
commitdiff
|
tree
2016-09-07
Mark Abraham
Fix
LY
N
c
h
arge
s
in am
b
er03
commit
|
commitdiff
|
tree
2016-09-07
M
a
rk Abraham
Fix
a
mber03 HIP
charges
commit
|
commitdiff
|
tree
2015-07-05
Teemu Murto
l
a
Improve gmx help -export Sphinx rebuil
d
behavi
o
r
commit
|
commitdiff
|
tree
2014-01-08
Peter Kasson
C
h
e
c
kpointing fix f
o
r Native Cli
e
nt
commit
|
commitdiff
|
tree
2013-12-29
Peter Ka
s
so
n
Patch for
Native Client
bui
l
ds
.
commit
|
commitdiff
|
tree
2013-02-28
P
eter Kasson
Declar
a
tion-de
f
i
ni
t
ion consisten
c
y nbxn_c
u
da_wait_
g
pu
.
commit
|
commitdiff
|
tree
2010-08-10
Peter K
a
sson
Merge
branch 'master
'
of git
@
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Peter Kasson
Merge bran
c
h 'master' of
g
it@git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-07-29
Peter Kasson
Merge branch 'ma
s
ter' o
f
git@git
.
groma
c
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-13
Peter Kass
o
n
Merge branch 'master' of git@git
.
grom
a
cs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-07
Peter Kasson
Changed
#ifdef op
t
ion
t
o allow
for
c
ed
trr
write on
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Pet
e
r Kasson
Me
r
ge
bra
n
c
h
'
m
aster' of gi
t
@
git
.
g
ro
m
ac
s
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-29
Pe
t
er Kasson
M
erg
e
branch
'
ma
s
ter' of git@git
.
gromacs
.
or
g
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-06-29
P
eter Kass
o
n
Add
e
d a few comm
e
n
t
s to gmx_memb
e
d
commit
|
commitdiff
|
tree
2010-06-25
Peter
K
a
s
son
Merge br
a
nch
'
m
a
s
t
er' of git@git
.
g
romacs
.
org
:
gro
m
ac
s
commit
|
commitdiff
|
tree
2010-06-23
Peter
Kas
s
on
make CMake
with GCC
d
efault to C99 off (gcc 4
.
3 and
.
.
.
commit
|
commitdiff
|
tree
2010-06-20
Peter Kasson
fixed
t
ypo in previous commit
commit
|
commitdiff
|
tree
2010-06-20
Peter Kasson
Mo
d
ified s
t
at
.
c trr file check for
FAHCORE
.
commit
|
commitdiff
|
tree
2010-06-17
kasso
n
Changed H
A
VE
_
COPYFILE
check t
o
HAVE_COPYFILE_H in futil
.
c
commit
|
commitdiff
|
tree
2010-06-17
k
a
sson
Merge
b
ranch 'master' of
g
i
t
://git
.
gromacs
.
org/g
r
omacs
commit
|
commitdiff
|
tree
2010-06-16
kasson
Fixing
#
if statement
.
commit
|
commitdiff
|
tree
2010-06-16
kasson
A
dde
d
def
i
n
ed(
)
to
#
if ma
c
ros
commit
|
commitdiff
|
tree
2010-06-16
k
a
sson
Merge branch 'mymaster'
commit
|
commitdiff
|
tree
2010-06-16
Pet
e
r
Kasson
Changed
some SSE typec
a
sts to macro
s
; fi
x
ing ICC/Window
s
.
.
.
commit
|
commitdiff
|
tree
2010-05-13
Peter Kass
o
n
made #def
i
nes cons
i
s
t
e
n
t
:
FAHCORE -
>
GMX_FAHCORE
commit
|
commitdiff
|
tree
2010-05-11
Pet
e
r Kasson
Added
#
i
fdef
H
AVE_
S
IGUS
R
1 around SIGU
S
R1 ref
s
in
sighandler
.
c
commit
|
commitdiff
|
tree
2010-04-17
Peter Kas
s
on
M
erge branch 'master'
of
git@git
.
gromacs
.
o
rg:gromac
s
commit
|
commitdiff
|
tree
2010-04-17
P
e
t
er Kasson
Fixes for W
i
nd
o
ws/ICC--
t
ypecast
i
n
g
commit
|
commitdiff
|
tree
2010-04-12
kasson
Fix
e
d
d
um
b
typos
with last commit; 2 e
r
ror m
e
ssages
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
kasson
Fixed typecasts tha
t
broke under in
t
e
l
compiler + double
.
.
.
commit
|
commitdiff
|
tree
2010-04-09
kas
s
on
M
e
rge br
a
n
ch 'master' of
git://git
.
g
r
om
a
cs
.
o
rg/gromacs
commit
|
commitdiff
|
tree
2010-04-09
ka
s
s
o
n
Added line for Dart
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
Merg
e
branch
'
m
a
ste
r
' of gi
t
@
g
i
t
.
gromac
s
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-04
Peter Kasson
Merge branch
'
master' o
f
git@git
.
g
r
omacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-04
kasson
A
d
d
e
d
utility routine
.
commit
|
commitdiff
|
tree
2010-03-25
Pete
r
K
asson
Chang
e
d divid
e
-by-zero #def
i
ne
from div
i
de
(
) to divide_err
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
k
asson
One mor
e
typo
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
Fixed typos in G
B
inner d
i
elec
t
ric co
m
mit f
o
r som
e
.
.
.
commit
|
commitdiff
|
tree
2010-03-15
kasson
Ch
a
nged G
e
neralized Born scaling to use epsilon_r
for
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Peter K
a
ss
o
n
Fixed
C99
-
> C syntax fo
r
md_openmm
.
c
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Rever
t
ed duplicate fix from ff53e7244c832155f47269f459ec0ebe
.
.
.
commit
|
commitdiff
|
tree
2010-03-12
Peter Kasson
Minor C
M
ake tweaks and Wi
n
d
o
ws modif
i
cation
s
.
commit
|
commitdiff
|
tree
2010-03-09
kasso
n
Pulled CMa
k
e option
out of
i
f statement to fix
infinite
.
.
.
commit
|
commitdiff
|
tree
2010-01-27
ka
s
son
Added fflibu
t
i
l
to CMak
e
Lists
.
t
xt
commit
|
commitdiff
|
tree
2010-01-26
kasson
Check for infinite
v
alues in LIN
C
S w
a
rnings
.
commit
|
commitdiff
|
tree
2010-01-21
kasson
Suppr
e
ss war
n
ing message in F
A
HCORE
.
commit
|
commitdiff
|
tree
2009-12-17
Peter Kasson
M
erge branch 'master' of
g
it@git
.
grom
a
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-12-17
Peter Kass
o
n
Minor fix for
c
heckpointin
g
.
commit
|
commitdiff
|
tree
2009-12-14
P
e
t
e
r
K
asson
Merge branch
'
master' of git@git
.
gromacs
.
org:gr
o
m
acs
commit
|
commitdiff
|
tree
2009-12-14
Pete
r
K
a
sson
Cha
n
ged SSE typecasts bac
k
to
#d
e
fines for
portability
.
.
.
commit
|
commitdiff
|
tree
2009-12-14
Peter Kasson
M
e
rge branch 'ma
s
t
e
r'
o
f git@git
.
g
r
omacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-12-11
P
e
ter Kasson
Me
r
ge
branch 'm
a
ster
'
of git@gi
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-12-10
kasson
Ad
d
ed CM
a
ke code
to enable opti
o
n of
b
uilding
"
old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
kas
s
on
W
o
rkarounds for md
5
.
commit
|
commitdiff
|
tree
2009-12-10
ka
s
son
Ad
d
ed CMake code
t
o e
n
able option of buildin
g
"old
.
.
.
commit
|
commitdiff
|
tree
2009-12-10
ka
s
son
Fixe
s
for MKL
.
So
m
e
one
s
ho
u
l
d proba
b
ly check
c
om
p
atibility
.
.
.
commit
|
commitdiff
|
tree
2009-12-09
kasson
Me
r
ge branch '2dpme' of git
.
groma
c
s
.
org:gromacs
i
nto
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
kasson
Merge branc
h
'2dpme' of git
.
gromac
s
.
org:g
r
omacs into
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
k
ass
o
n
Workarounds for
m
d
5
.
commit
|
commitdiff
|
tree
2009-11-11
Pet
e
r K
a
sson
Mer
g
e branc
h
'ma
s
t
er' of git
@
git
.
groma
c
s
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
PK bugfix for e
d
itconf
commit
|
commitdiff
|
tree
2009-11-11
Peter Kasson
Merge branch 'master' o
f
g
it@git
.
g
r
omac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-11
Peter
Ka
s
son
A
d
ded -align and -alignc
e
n
t
er options for edit
c
o
nf
.
commit
|
commitdiff
|
tree
2009-11-09
Pe
t
er
Kasson
Merge b
r
anch '
m
aster
'
of
g
it@git
.
g
r
omacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-11-09
Peter Kasson
Fix
t
o change sequential numberi
n
g in gencon
f
and residue
.
.
.
commit
|
commitdiff
|
tree
2009-11-09
Peter
K
asson
R
e
sidu
e
numberi
n
g functio
n
ality has changed
.
Add
e
d
.
.
.
commit
|
commitdiff
|
tree
2009-11-08
Peter K
a
ss
o
n
Merge
branch 'mas
t
er' o
f
g
it@git
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2009-11-08
Pete
r
Kasson
Add
e
d code
to resto
r
e
o
ld b
e
havior of gencon
f
-renumber
.
.
.
commit
|
commitdiff
|
tree
2009-11-05
Peter
K
a
sso
n
Modified genr
e
str to al
l
o
w
restrain
i
ng
o
n
l
y pairs within
.
.
.
commit
|
commitdiff
|
tree
2009-10-12
kasson
Patc
h
t
o
ensur
e
nonzero X
T
C
in FAHCORE
.
commit
|
commitdiff
|
tree
2009-08-31
kasson
PK continuing merge of tools
.
commit
|
commitdiff
|
tree
2009-08-30
kasson
Tool merge
commit
|
commitdiff
|
tree
2009-08-30
kas
s
on
opt
i
on
s
for g_mi
n
dist
a
nd g_order
commit
|
commitdiff
|
tree
2009-08-19
kasson
PK
ad
d
ed -permolecule
,
-radial, and -
o
b
features to
.
.
.
commit
|
commitdiff
|
tree
2009-08-11
k
a
sson
P
K
inser
t
ed check i
n
md
.
c to catch NaN
values in the
.
.
.
commit
|
commitdiff
|
tree
2009-07-28
Pete
r
Kasson
PK -s
u
ms
optio
n
for g_densmap to print 1D s
u
ms
.
commit
|
commitdiff
|
tree
2009-07-28
Peter
K
asson
Me
r
g
e branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-28
P
eter Kasson
PK modifi
c
ation
t
o a
l
l
o
w
t
ext output of dens
i
ty map
.
.
.
commit
|
commitdiff
|
tree
2009-07-27
Peter Kasson
PK a
d
de
d
e
xtern C for rmpbc and atomprop
commit
|
commitdiff
|
tree
2009-07-27
Peter Kasson
Merge br
a
nch '
m
aster' of
g
it@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-07-16
P
e
t
er Kasson
Me
r
g
e
bra
n
c
h
'master' of
git@git
.
gromacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-07-16
ka
s
son
P
K all
i
n
stances of C
P
LUSPLUS #define c
h
ange
d
to standard
.
.
.
commit
|
commitdiff
|
tree
2009-07-16
k
a
s
s
on
PK
i
ni
t
ial suppo
r
t for ident
i
ty functio
n
i
n auto
c
orrelat
i
on
.
.
.
commit
|
commitdiff
|
tree
next