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OpenMM: added combination rule check, disabled restraint check for now as it's buggy
2010-05-30
Szilard Pall
OpenMM: added combina
t
i
o
n rule c
h
eck,
d
isa
b
led restraint
.
.
.
commit
|
commitdiff
|
tree
2010-05-30
Szila
r
d
Pall
Fix for
MS
V
C
linking and release-
b
uild OpenMM
p
lugin
.
.
.
commit
|
commitdiff
|
tree
2010-05-26
Szilard Pall
Fixed some compiler warinigs, mino
r
bugs
and
d
o
c
umentation
.
.
.
commit
|
commitdiff
|
tree
2010-05-19
Szilard
P
all
Merge b
r
anc
h
'master
'
of g
i
t
@git
.
gromac
s
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-05-19
Szilard Pal
l
fixed the
PME tolerance "
a
dju
s
tment" for OpenM
M
commit
|
commitdiff
|
tree
2010-05-12
Szil
a
rd Pall
Me
r
ge b
r
anch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szi
l
ard Pall
Fi
x
in openmm_wrapper which mak
e
s
it work with MSVC
.
commit
|
commitdiff
|
tree
2010-05-12
Sz
i
lard Pall
fix
e
d signal handling in md_ope
n
mm
commit
|
commitdiff
|
tree
2010-05-12
S
z
i
l
ard Pa
l
l
Merge bran
c
h 'ma
s
ter' of git@gi
t
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Szilard Pall
minor fixes in documentatio
n
+ some debugging co
d
e
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
S
zil
a
rd Pall
a
dded os-
s
pecific defines from cmake requir
e
d by
memtestG80
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pall
MSVC fix for gmx_p
a
ral
l
el_
3
dfft
.
c
commit
|
commitdiff
|
tree
2010-05-10
Szilard Pa
l
l
only issue openmm
c
o
nstr
i
nt
s
w
arning if constrainsta
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szi
l
ard Pa
l
l
Me
r
ge branch 'master' of git@git
.
gr
o
macs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szi
l
ard Pall
temporary fix for com
p
ilation error with GMX_OPEN
M
M=ON
commit
|
commitdiff
|
tree
2010-05-07
Szil
a
rd Pall
M
e
rge branch 'master' of g
i
t@g
i
t
.
grom
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
Merge br
a
nch
'
master' o
f
git
@
git
.
gr
o
macs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pa
l
l
added g
r
om
a
cs file header
s
to the OpenMM-rela
t
ed files
commit
|
commitdiff
|
tree
2010-05-07
S
z
ilard Pall
minor fixes, docum
e
ntation and s
l
ight
A
P
I change in
.
.
.
commit
|
commitdiff
|
tree
2010-05-07
Szila
r
d Pall
minor
updat
e
s
t
o FindGit and FindOpenMM
commit
|
commitdiff
|
tree
2010-05-07
Szilard Pall
up
d
ated FindCUDA t
o
v
e
rs
i
on
from cmake
2
.
8
.
1 for CUDA
.
.
.
commit
|
commitdiff
|
tree
2010-04-20
S
z
ilar
d
Pall
Mer
g
e
branch 'ma
s
te
r
' of git@git
.
g
r
o
m
ac
s
.
org:g
r
om
a
cs
commit
|
commitdiff
|
tree
2010-04-20
S
z
ilard Pa
l
l
doxygen
c
omments f
o
r the OpenMM part
commit
|
commitdiff
|
tree
2010-04-16
S
z
ilard Pall
a
d
d
e
d documentation for the
openmm_wrapper
commit
|
commitdiff
|
tree
2010-04-16
Szilard P
a
ll
formatting fix of op
e
nmm w
r
apper - gromacsifi
e
d the
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szilard Pal
l
cleaned up a
bunch
o
p mess in
d
o_md
_
openmm
commit
|
commitdiff
|
tree
2010-04-13
Szi
l
ard Pall
bugfix fo
r
do_md_openmm
-
was al
w
ays pulling
d
ata
f
ro
m
.
.
.
commit
|
commitdiff
|
tree
2010-04-13
Szi
l
ard
Pall
f
ixed timing bug in d
o
_
md_openmm
commit
|
commitdiff
|
tree
2010-04-13
Sz
i
lard
P
all
add
e
d some more supported GPU
s
(
h
i
gh-end m
o
bi
l
e and
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
Szila
r
d Pall
Merge br
a
nch 'mas
t
er'
o
f git@git
.
gromacs
.
o
r
g:g
r
o
m
a
c
s
commit
|
commitdiff
|
tree
2010-04-06
Szilard
Pall
now g_bar looks
f
or lambd
a
only in the last directory
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
Szila
r
d Pall
Fixed g_
b
ar bug in l
a
mbda valu
e
p
a
r
s
i
ng
f
rom path
.
commit
|
commitdiff
|
tree
2010-03-29
Szilard Pall
fixed gmxGenerateVersionInfo
.
cma
k
e
to p
r
od
u
ce 8 digit
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Sz
i
lard Pall
The cmak
e
developme
n
t information
g
en
e
rating works
.
.
.
commit
|
commitdiff
|
tree
2010-03-28
Szilard
P
all
add
e
d FindGit
.
cma
k
e scri
p
t
commit
|
commitdiff
|
tree
2010-03-28
Szil
a
rd Pall
fix for gmxG
e
nerateVers
i
o
n
Info
.
c
make, now
works with
.
.
.
commit
|
commitdiff
|
tree
2010-03-25
Szilar
d
Pa
l
l
fixed USE_V
E
RSION_H Cmake
o
ption
commit
|
commitdiff
|
tree
2010-03-18
S
zilard Pall
Me
r
ge branch 'master' of git
@
git
.
g
ro
m
acs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-03-18
Szilard Pall
fixed t
h
e problem of version
.
c no
t
being built at the
.
.
.
commit
|
commitdiff
|
tree
2010-03-18
S
zilard Pall
added missing VERSION
p
refix
t
o _
g
m
x
_
v
er_str
i
n
g
commit
|
commitdiff
|
tree
2010-03-16
Szilard Pall
fix for g
e
nvers
i
on
.
sh to rec
o
gnize the git:
/
/
.
.
.
/
g
rom
a
cs
.
.
.
commit
|
commitdiff
|
tree
2010-03-16
Szilard Pall
Merge b
r
anch 'master' of git@git
.
gromacs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-03-16
Szilard Pal
l
Cmak
e
impl
e
mentation t
o
gene
r
ate developme
n
t build
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
Sz
i
lar
d
P
all
F
i
xed deadl
o
ck occur
i
ng in gmx
_
fat
a
l
.
c
:
introduced
.
.
.
commit
|
commitdiff
|
tree