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Initial CTest support
2010-06-24
Rosse
n
A
postolov
I
n
i
tial
CTest support
commit
|
commitdiff
|
tree
2010-06-23
Rossen Apostolov
I
ncr
e
ased
S
HAR
E
D_VE
R
S
ION
_
INFO to
6:0:
0
(closing bug
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Small clean
u
p of
the openmm section in mdrun
.
c
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Merge
br
a
nch 'mast
e
r
'
of git
.
groma
c
s
.
o
r
g
:
gromacs
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apo
s
t
o
lov
Fixed the co
m
ma
n
d line options f
o
r GPU bi
n
arie
s
.
commit
|
commitdiff
|
tree
2010-06-08
Rossen
Apos
t
o
lov
Merge branch
'master'
of
git
.
g
r
o
macs
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apost
o
lo
v
Added m
i
ss
i
ng
C
-termi
n
al oxygens OC1 and OC2
to the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Ro
s
s
e
n
Ap
o
sto
l
ov
Issu
e
a
warning
a
bout
u
sing hardcod
e
d OB
C
scale fact
o
rs
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
R
o
ssen Apostolov
OpenMM
i
n
t
erface: issue a warning whe
n
the spe
c
if
i
ed
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
Rossen Apost
o
lov
The
relative
error for calculation of Ewald and
PME
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Ro
s
sen
Ap
o
stolov
Merge br
a
nch '
m
as
t
er' of git
.
g
r
omacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Ros
s
en Apost
o
lov
Fix for Urey
-
Bradley potenti
a
l in
OpenMM
commit
|
commitdiff
|
tree
2010-05-11
Rossen Apostolov
A
d
d
e
d support
f
or Urey-Bradley potentia
l
s t
o
the openm
m
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Rossen Aposto
l
ov
Fixed
i
mpro
p
e
r
error m
e
s
sage in openm
m
_
wrappe
r
.
commit
|
commitdiff
|
tree
2010-04-01
Ro
s
s
e
n
A
po
s
t
o
lov
M
i
n
o
r
fixes of typos
.
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apostolov
F
i
xe
d
a g
m
x
_
warning crash
i
n ope
n
mm
_
wrapper
.
cpp
commit
|
commitdiff
|
tree
2010-03-31
Rossen Aposto
l
o
v
Fixed src/contrib/options
.
c
t
o use the new par
s
e
_
c
o
mmon_args
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rossen Aposto
l
ov
O
p
en
M
M:
"
md" option is now ac
c
e
p
ted
.
commit
|
commitdiff
|
tree
2010-03-24
Rossen Apostolov
Allo
w
ing also CUDA
v
er
s
io
n
s later th
a
n 2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
Rosse
n
Ap
o
stol
o
v
S
ignal handl
i
ng is now enabled for the open
m
m platform
.
commit
|
commitdiff
|
tree
2010-03-17
R
o
ssen Apostolov
openmm: s
o
me cl
e
anup in md_openmm
.
c and md
r
un
.
c
commit
|
commitdiff
|
tree
2010-03-12
Rossen A
p
ostolov
En
a
bled chec
k
points
i
n
O
p
e
nMM
.
commit
|
commitdiff
|
tree
2010-03-12
R
o
sse
n
A
p
ostolov
Au
t
o
ma
t
ically
d
isabl
e
threads
for
O
penMM b
u
i
l
ds
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostol
o
v
V
a
rious fixes
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolo
v
Smal
l
fix
e
s
i
n mdrun
d
esc
.
; enabl
e
periodic
molecules
commit
|
commitdiff
|
tree
2010-03-11
Szilard Pall
Ope
n
MM build not dependen
t
on ff
t
w anymore
commit
|
commitdiff
|
tree
2010-03-11
S
z
i
l
ard Pall
fi
x
e
d
mdrun ve
r
bosit
y
with OpenMM bu
i
l
d
commit
|
commitdiff
|
tree
2010-03-11
Szilard
P
all
f
ix
e
d a missing
com
m
a a
n
d a
t
ypo in o
p
enmm_wrapper
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Enalb
e
d -maxh option for
u
sage w
i
th
Op
e
nMM binaries
commit
|
commitdiff
|
tree
2010-03-11
R
ossen A
p
ostolov
Cleaned up do_md_openmm
.
commit
|
commitdiff
|
tree
2010-03-11
Sz
i
lard Pall
Dele
t
e src
/
kernel/do
_
md
_
ope
n
mm
_
nopatch
.
h, it's not
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Szilard Pall
Minor clea
n
u
p
,
some rearrangam
e
nts, and c
o
mmenting
.
commit
|
commitdiff
|
tree
2010-03-11
Szilar
d
Pall
Rev
e
rte
d
stupid
ch
a
nge
i
n CMal
e
Lists
.
txt
commit
|
commitdiff
|
tree
2010-03-11
Szila
r
d Pa
l
l
Rename
d
md_op
e
nmm into openmm_w
r
a
p
per,
an
d
do_md_
o
penmm
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apost
o
lo
v
R
e
w
o
rked the integrator and thermostat options
.
commit
|
commitdiff
|
tree
2010-03-11
R
ossen Apostolov
Fi
x
ed t
h
e wrong
o
utput
t
i
m
e
frames
commit
|
commitdiff
|
tree
2010-03-11
Rosse
n
Apostol
o
v
do_md_opennmm
.
h
(aka
p
a
t
c
hed) now works but the time
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apost
o
l
o
v
Ini
t
ial porting, do_
m
d_op
e
nmm_no
p
atch
.
h is used
.
commit
|
commitdiff
|
tree
2009-10-02
R
ossen Apostolov
Us
e
r
s a
r
e now refer
e
d to the ne
w
websi
t
e
i
n
case of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
Rossen A
p
ostol
o
v
Fixed incorrect sca
l
ing of
forces
in re
c
iproc
a
l space
.
.
.
commit
|
commitdiff
|
tree