repo.or.cz
/
gromacs
/
AngularHB.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Fix portability issue with ArrayRef initializer overloading
2014-08-07
Erik L
i
ndahl
Fix porta
b
ility issue with Arr
a
yR
e
f initializer overloading
commit
|
commitdiff
|
tree
2014-08-07
Erik
L
indah
l
Change
d
na
m
es
o
f test files to avoid
Fujitsu compi
l
e
r
bug
commit
|
commitdiff
|
tree
2014-08-05
B
erk Hess
Fix hang with LJ-PME and empty domains
commit
|
commitdiff
|
tree
2014-08-05
Roland S
c
hulz
Workaround
for IC
C
1
4
commit
|
commitdiff
|
tree
2014-08-01
Erik Lindahl
Added tests for deno
r
mal and
underflow for s
i
md ex
p
()
commit
|
commitdiff
|
tree
2014-07-28
Roland Schu
l
z
Fix b
u
ild of binary packag
e
commit
|
commitdiff
|
tree
2014-07-28
Roland Schu
l
z
R
e
move Random123/features
commit
|
commitdiff
|
tree
2014-07-25
Rola
n
d Schulz
Workaround for ICC 1
4
bug
commit
|
commitdiff
|
tree
2014-07-24
Roland Schu
l
z
F
i
x
Cygw
i
n+Sh
a
red
-
Libs+F
F
TW
commit
|
commitdiff
|
tree
2014-07-21
Roland Schulz
Fix GMX_
N
ONBONDED_NUM_T
H
R
E
ADS!
=
GMX_
P
AIRSE
A
RCH_NUM_
T
HREAD
S
commit
|
commitdiff
|
tree
2014-07-16
Tee
m
u Murtola
Fix H
T
ML help and
m
an pages f
o
r comma
n
ds
with da
s
hes
commit
|
commitdiff
|
tree
2014-07-13
Erik Lin
d
ahl
A
void clang/32 optimiza
t
ion affecting IEEE end
i
a
n
d
etection
commit
|
commitdiff
|
tree
2014-07-11
Teem
u
Murtola
Fix HTML l
i
n
k
s
that
cont
a
i
n
f
ile exten
s
ion
s
commit
|
commitdiff
|
tree
2014-07-09
Mark Abraham
Quieten repeated cmake runs
commit
|
commitdiff
|
tree
2014-07-09
Roland S
c
hulz
Fix Cygwin build
commit
|
commitdiff
|
tree
2014-07-08
Erik
L
indahl
M
a
ke
I
EEE754
check
m
ore r
o
b
u
st
commit
|
commitdiff
|
tree
2014-07-08
Teemu Murtola
Mak
e
selections ignore \
r
in
input
commit
|
commitdiff
|
tree
2014-07-07
Mark Abraha
m
Fix
ta
r
b
a
ll and
install, particularly for INSTALL
commit
|
commitdiff
|
tree
2014-07-05
Magn
u
s L
u
ndborg
Fix bug causing reading nex
t
frame no
t
to
s
top
.
commit
|
commitdiff
|
tree
2014-07-05
Magnu
s
Lund
b
org
Fix tng_num_fra
m
e_
s
ets_get() with no fra
m
e sets
.
commit
|
commitdiff
|
tree
2014-07-05
Te
e
m
u Murtola
Rein
s
tan
t
iate unsort
e
d index group check
commit
|
commitdiff
|
tree
2014-07-05
Roland Schulz
Add running tests to ins
t
al
l
-guide
commit
|
commitdiff
|
tree
2014-07-05
Tee
m
u
M
urtola
U
pda
t
e some installation-related docs
commit
|
commitdiff
|
tree
2014-07-01
Mark Abraham
Fix GMock to work on
M
SVC
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Refer to "mix
e
d" prec
i
s
i
on in user-facing documentation
commit
|
commitdiff
|
tree
2014-06-29
Berk
H
e
ss
Take LJ-PME into ac
c
ount
f
or t
a
b
l
e
spaci
n
g
commit
|
commitdiff
|
tree
2014-06-29
Erik Lindahl
F
i
xed free energy with LJ-P
M
E
commit
|
commitdiff
|
tree
2014-06-29
M
ar
k
Abraham
Convert install gui
d
e to markdown
commit
|
commitdiff
|
tree
2014-06-29
Mark Abraham
Merg
e
"Merge release-4-6 into release-5-0" into re
l
ease-5-
0
commit
|
commitdiff
|
tree
2014-06-29
B
erk Hess
Updated LJ-P
M
E documentation
commit
|
commitdiff
|
tree
2014-06-29
Ro
s
sen Apostolov
Use c
o
sistent style when referri
n
g
t
o fo
r
ce
f
i
e
ld
s
.
commit
|
commitdiff
|
tree
2014-06-29
Teemu Murtola
Remove some hardcoded selec
t
ion strin
g
buffer
s
commit
|
commitdiff
|
tree
2014-06-29
R
oland Schulz
Fi
x
detec
t
ion of i386 in tmpi
commit
|
commitdiff
|
tree
2014-06-29
Eri
k
L
indahl
Enable rtp
angle/dihedr
a
l entries
n
ot connected by
.
.
.
commit
|
commitdiff
|
tree
2014-06-29
Mi
c
hael Shirts
Allow printing potential en
e
rgies to dhd
l
.
xvg file
commit
|
commitdiff
|
tree
2014-06-29
David van der
S
po
e
l
F
i
xes #15
3
2
,
SEGV in
g
_current
.
commit
|
commitdiff
|
tree
2014-06-29
Ro
l
a
n
d
S
ch
u
lz
Me
r
ge "Merge branch
'
r
e
l
e
ase
-
4-6' into release-5-0
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
R
oland S
c
hulz
F
ix
error for no 64bit file supp
o
rt
commit
|
commitdiff
|
tree
2014-06-28
Erik Lindahl
Fi
x
e
d CMAP gene
r
ation for al
a
nine dipept
i
de special
.
.
.
commit
|
commitdiff
|
tree
2014-06-28
M
agnus Lun
d
bo
r
g
U
pd
a
t
e
TNG build syst
e
m
commit
|
commitdiff
|
tree
2014-06-28
Mark Abra
h
a
m
Use parallel terminology more
c
ons
i
stent
l
y
commit
|
commitdiff
|
tree
2014-06-28
ngo
g
a
D
efault SD integrator is now sd1 by Nicu Gog
a
commit
|
commitdiff
|
tree
2014-06-27
E
r
i
k
Li
n
d
ahl
Always set b-state p
o
sres
,
ev
e
n if iden
t
ical to
a
-
state
commit
|
commitdiff
|
tree
2014-06-27
Erik Lindahl
Update g
_
dens
i
ty
t
o
h
a
ndle bilayer
s
b
etter
commit
|
commitdiff
|
tree
2014-06-27
Erik L
i
n
d
ahl
Fix LJPME Lorentz-Berthelo
t
combin
a
ti
o
n
rules
commit
|
commitdiff
|
tree
2014-06-27
Ross
e
n Aposto
l
o
v
Chang
e
d l
i
n
k
ing order to ma
k
e Extrae
w
ork
.
commit
|
commitdiff
|
tree
2014-06-27
Erik L
i
ndahl
Improve P
D
B I
/
O (keep occu
p
ancy, b-factor
,
eleme
n
t)
commit
|
commitdiff
|
tree
2014-06-27
Carsten Kutzn
e
r
Re
m
ove obsolete
p
ull
-
geometry o
p
tion 'position' from
.
.
.
commit
|
commitdiff
|
tree
2014-06-27
Roland Schulz
Fix Phi Platform file for MPI
commit
|
commitdiff
|
tree
2014-06-27
Erik
L
indahl
A
v
oid warnin
g
s about coupling when free_energ
y
=n
o
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Added
i
nfo
r
m
ation a
b
out dihedral restraints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apo
s
tolov
Remo
v
e install_manifest
.
txt d
u
ring make clean
.
commit
|
commitdiff
|
tree
2014-06-26
Mark Abraham
Mer
g
e "Mer
g
e
release-4-6 in
t
o release-
5
-
0" into releas
e
-
5
-
0
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Updated Amber GB
S
A paramet
e
rs
commit
|
commitdiff
|
tree
2014-06-25
Erik Lind
a
h
l
M
a
ke source compi
l
e
und
e
r Linux X32 A
B
I
commit
|
commitdiff
|
tree
2014-06-25
Erik Lindahl
Mak
e
it har
d
er
for
compile
r
to
o
pti
m
ize aw
a
y SI
M
D CMake
.
.
.
commit
|
commitdiff
|
tree
2014-06-24
M
a
r
k Abrah
a
m
Manu
a
l
f
i
xes
commit
|
commitdiff
|
tree
2014-06-24
Magnus
L
und
b
org
Impro
v
ed che
c
k to deci
d
e if to add cha
i
n/res
i
due
.
commit
|
commitdiff
|
tree
2014-06-24
David
van der Spoel
Added check in
gr
o
mpp f
o
r shells a
n
d
inp
u
trec
issues
.
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindahl
F
i
xe
d
GROMOS a
s
signm
e
nt
of
PR
O
-
N
H
t
ermi
n
us to
r
sions
commit
|
commitdiff
|
tree
2014-06-24
Erik Lindah
l
Make sure duplicat
e
s bon
d
eds
are
se
t
from hackbl
o
c
k
s
commit
|
commitdiff
|
tree
2014-06-24
Erik
Lindahl
Clean up CMAP pl
a
ce
m
ent in parameter
list
commit
|
commitdiff
|
tree
2014-06-24
Eri
k
Lindahl
Ad
d
ed multisimulation i
n
fo t
o
log/ou
t
p
ut
commit
|
commitdiff
|
tree
2014-06-24
Rosse
n
Apostolov
Extend version checking/wa
r
nings
for checkpoint con
t
i
n
uation
commit
|
commitdiff
|
tree
2014-06-23
Ro
s
se
n
Apostolov
Add
e
d t
i
p
5
p to the list of wa
t
e
rmodels
i
n some
FF
.
commit
|
commitdiff
|
tree
2014-06-23
E
r
i
k Lin
d
ahl
Ena
b
le 4-l
e
tte
r
resname in PDB output
,
kee
p
s mor
e
pdbinfo
.
commit
|
commitdiff
|
tree
2014-06-23
E
r
ik Lindahl
Detect non-fatal warni
n
gs when trying CFl
a
gs for source
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindah
l
Ena
b
le xvgr
o
utput and labels f
o
r g_pr
i
n
cipal
commit
|
commitdiff
|
tree
2014-06-23
Erik Lindahl
Disallow extr
a
cting V/F from XTC
f
il
e
s
i
n g_
t
raj
commit
|
commitdiff
|
tree
2014-06-23
E
r
ik Lindahl
Warn if using nste
p
s=0 withou
t
cont
i
nu
a
tion=yes
commit
|
commitdiff
|
tree
2014-06-21
Ve
d
ran Miletić
Use ${CM
A
KE_INSTALL_LIBD
I
R} a
s
lib directory for tng_io
.
.
.
commit
|
commitdiff
|
tree
2014-06-20
Berk Hess
Fix
g_mindist wit
h
pbc=X
Y
commit
|
commitdiff
|
tree
2014-06-20
Rossen Apostolov
Fixed ty
p
o
i
n oplsaa
ASPH
c
harges
.
commit
|
commitdiff
|
tree
2014-06-20
R
ossen Apostolov
R
e
mov
e
d unused parameters and cleanup of inputrec
.
commit
|
commitdiff
|
tree
2014-06-19
Rol
a
nd Schulz
Fi
x
ref error
in c
o
nstrain
t
p
ull code
commit
|
commitdiff
|
tree
2014-06-19
Rossen Apostolov
Smal
l
typ
o
s
in sur
f
ace tensi
o
n de
s
cription
.
commit
|
commitdiff
|
tree
2014-06-19
Magnu
s
Lun
d
bor
g
Bumped th
e
TNG lib
r
ary t
o
the
la
t
est versi
o
n
.
commit
|
commitdiff
|
tree
2014-06-18
Erik Lindah
l
Fixe
d
CMake 2
.
8
.
12+ CUD
A
dylib
b
u
gs an
d
wa
r
nings
o
n
.
.
.
commit
|
commitdiff
|
tree
2014-06-18
Rossen Apos
t
olov
Added
referenc
e
to cm
a
p in pdb
2
gm
x
.
commit
|
commitdiff
|
tree
2014-06-18
Berk Hes
s
F
i
xed sign error in po
s
r
es dvd
l
commit
|
commitdiff
|
tree
2014-06-18
Mark Abraham
Made mdrun warn when gener
i
c kernels are
used
commit
|
commitdiff
|
tree
2014-06-17
Car
l
o Camilloni
F
ix a
R
eplica Ex
c
hange ou
t
p
ut problem
commit
|
commitdiff
|
tree
2014-06-17
Rol
a
nd Schulz
Fix t
h
a
t
skippi
n
g fails if target is
2nd frame
commit
|
commitdiff
|
tree
2014-06-17
Berk Hess
Removed rounding
i
ssue
i
n nbnxn
Ewald table
commit
|
commitdiff
|
tree
2014-06-14
Berk Hess
F
i
xed PME bug with #OpenMP-thr
e
ads
a
larg
e
pr
i
me
commit
|
commitdiff
|
tree
2014-06-14
Ros
s
en Apostolo
v
Add
e
d tip
5
pe
w
ater model
t
o o
p
l
s
a
.
commit
|
commitdiff
|
tree
2014-06-14
Er
i
k
Lindahl
Make sure figur
e
legends are ada
p
te
d
to xmgr/x
m
grace
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
Ch
a
nge
d
a
ppendi
n
g f
i
le name error message
commit
|
commitdiff
|
tree
2014-06-13
David van
der S
p
o
e
l
Fix memory-usage e
r
r
o
r in g_
c
h
i
commit
|
commitdiff
|
tree
2014-06-13
Roland Schulz
M
a
ke n
b
nxn template and ge
n
e
ra
t
ed file
s
match
commit
|
commitdiff
|
tree
2014-06-13
Erik L
i
ndahl
For
c
e g
_
bond to use structu
r
e
f
ile
commit
|
commitdiff
|
tree
2014-06-12
Erik Lind
a
hl
Added du
m
my mass f
o
r charmm T
Y
R
aroma
t
ic vsi
t
es
commit
|
commitdiff
|
tree
2014-06-12
Berk
H
ess
F
ixed perturbe
d
wall
i
n
t
er
a
ctions
commit
|
commitdiff
|
tree
2014-06-11
Berk Hess
D
ecoupled repl_ex_nst from nstcalcenergy
commit
|
commitdiff
|
tree
2014-06-11
Ro
s
s
e
n Apostolov
M
appe
d
HIS1 t
o
HSD in
c
harmm
2
7
.
commit
|
commitdiff
|
tree
2014-06-11
Er
i
k Lindahl
Avoid writing x
v
gr formatting with -xv
g
non
e
commit
|
commitdiff
|
tree
2014-06-10
Erik Li
n
dahl
Proces
s
negative si
g
ma
co
r
re
c
tly with co
m
br
u
le 2 or 3
commit
|
commitdiff
|
tree
2014-06-09
Ros
s
en Apostolo
v
Issue a warnin
g
for using gmx_rms -
p
r
e
v w
i
th l
a
rge
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Ros
s
en
Apos
t
olov
Install libraries in correct
d
irectories on mult
i
arch
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Berk
Hes
s
Se
t
m
ake_ndx max name leng
t
h
a
n
d count to 10
2
4
commit
|
commitdiff
|
tree
next