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Fixed improper error message in openmm_wrapper.
2010-05-04
Ro
s
s
en Apostolov
F
i
x
e
d
i
mprope
r
erro
r
mess
a
ge in ope
n
mm_wrapper
.
commit
|
commitdiff
|
tree
2010-04-01
Ross
e
n Apostolov
M
inor
f
ixes of typos
.
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apos
t
olov
Fi
x
ed a g
m
x_warning crash in ope
n
mm_wrapper
.
cpp
commit
|
commitdiff
|
tree
2010-03-31
Ro
s
sen Apostolov
Fixed sr
c
/contrib/
o
ptions
.
c to use the
n
ew parse_co
m
mo
n
_args
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rosse
n
Apo
s
to
l
ov
OpenM
M
:
"md" option is now a
c
cepted
.
commit
|
commitdiff
|
tree
2010-03-24
Rosse
n
Ap
o
stolov
Allowing a
l
so
C
UDA versio
n
s later
than
2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
Rossen Apostolov
Signal
handl
i
ng is now enabled for the openmm pla
t
form
.
commit
|
commitdiff
|
tree
2010-03-17
Rosse
n
Ap
o
s
tolo
v
open
m
m: s
o
me cleanu
p
in md_
o
p
enmm
.
c
and
m
drun
.
c
commit
|
commitdiff
|
tree
2010-03-12
R
o
ssen Aposto
l
o
v
Enabled checkpoints in OpenM
M
.
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apostolov
Automatica
l
l
y d
i
sable threads for O
p
enMM builds
.
commit
|
commitdiff
|
tree
2010-03-11
R
ossen Apo
s
to
l
ov
Va
r
ious fixes
.
commit
|
commitdiff
|
tree
2010-03-11
Ross
e
n Ap
o
s
tolov
Sma
l
l fixes in mdrun desc
.
; enable periodic molecules
commit
|
commitdiff
|
tree
2010-03-11
Szilard P
a
ll
Ope
n
MM
build not dependent on fftw anymore
commit
|
commitdiff
|
tree
2010-03-11
Szilard
Pal
l
fixed mdru
n
verbo
s
ity wit
h
OpenM
M
build
commit
|
commitdiff
|
tree
2010-03-11
S
z
ilard P
a
ll
fixed a missing comma and a
t
yp
o
in
o
penmm_wrap
p
e
r
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
tolov
Enalbed
-maxh option for usage with Op
e
n
MM
binar
i
es
commit
|
commitdiff
|
tree
2010-03-11
Rossen
A
postolov
Cl
e
a
ned up do_md_openmm
.
commit
|
commitdiff
|
tree
2010-03-11
Szilard Pa
l
l
D
e
lete
s
rc
/
kern
e
l/do_md_openm
m
_
nopatc
h
.
h
,
it's not
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Szilard Pall
M
i
no
r
cleanup, some
r
e
a
rrang
a
ments,
a
nd co
m
me
n
ti
n
g
.
commit
|
commitdiff
|
tree
2010-03-11
S
z
ilard P
a
ll
Reverted stupid chang
e
in CM
a
leL
i
st
s
.
t
x
t
commit
|
commitdiff
|
tree
2010-03-11
Szila
r
d Pal
l
Re
n
amed md_o
p
en
m
m into open
m
m_wrappe
r
, and do_m
d
_
o
pen
m
m
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Rewo
r
ked
t
he integrat
o
r and
thermos
t
a
t
optio
n
s
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
F
ixed t
h
e wrong output time
fr
a
me
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
do_md_opennmm
.
h (ak
a
patched) now
w
orks but the time
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Initia
l
p
o
r
ting, do_md_openmm_nopatch
.
h is
used
.
commit
|
commitdiff
|
tree
2009-10-02
Ros
s
en
A
po
s
tolov
Users are n
o
w refered to
t
h
e new webs
i
te
i
n c
a
se of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
Rossen A
p
o
s
tolov
F
ixed incorrect scaling of forces in reciproca
l
space
.
.
.
commit
|
commitdiff
|
tree