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New beta release.
2010-08-02
Rossen
A
posto
l
ov
New beta release
.
commit
|
commitdiff
|
tree
2010-07-29
Ross
e
n Apostolo
v
Added
*
.
p
c
.
cmakein
f
iles f
o
r dis
t
ri
b
ution
commit
|
commitdiff
|
tree
2010-07-29
R
os
s
en Ap
o
s
t
olov
Removed OpenMM
i
nterfa
c
e
f
rom autoconf, use CMa
k
e
ins
t
ea
d
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Fixed a typo in previous Makefile
.
am comm
i
t
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
sen
Apostolov
Ad
d
e
d for dist
r
ibu
t
io
n
some extra
files ne
e
ded
by CMak
e
.
commit
|
commitdiff
|
tree
2010-07-29
Ros
s
en Ap
o
sto
l
ov
Merge branch 'master' of
git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Ross
e
n
Apostolov
Fixed
t
ypos in prev
i
ous commit
.
commit
|
commitdiff
|
tree
2010-07-29
Rosse
n
Apo
s
tolov
Added
missi
n
g assembly files in nonbonded/nb_kernel_
x
86_64_s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Ro
s
se
n
Apostolov
More make
distcheck fixes
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apo
s
tolov
make di
s
tc
h
eck
f
ixes
commit
|
commitdiff
|
tree
2010-07-23
Rosse
n
A
p
ostolov
Adjust ewald_rtol when
p
assing it to O
p
enMM
.
commit
|
commitdiff
|
tree
2010-07-21
Rossen Apo
s
tolov
e
wald_rtol adj
u
stment for OpenMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Added SH
A
RED_VER
S
ION_INFO to lib
g
mx
p
reprocess
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Moved the X11 au
t
oma
k
e dependen
c
y fla
g
inside n
g
m
x
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Disabled adjustment of ewald_rtol f
o
r Open
M
M
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Ap
o
s
t
olov
By defa
u
lt GMX_ACCELERATION
is now "auto"
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen A
p
ostolo
v
Added
s
uppo
r
t for OpenMM-2
.
0
,
and CU
D
A-3
.
1 is now required
.
commit
|
commitdiff
|
tree
2010-07-02
Ro
s
sen
Apostolov
D
i
sab
l
e by default
ia64 assembly lo
o
ps
.
Those
w
il
l
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Rossen
Apostolov
M
e
rge branch
'
m
a
ster' of
git
.
g
roma
c
s
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
Ros
s
en Apo
s
tolov
Disable AllvsA
l
l k
e
r
ne
l
s
for very small syste
m
s
(<
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
R
ossen Apost
o
lov
I
n
itial
C
Test support
commit
|
commitdiff
|
tree
2010-06-23
Ros
s
en Apos
t
olo
v
Increase
d
S
H
A
RED_V
E
RSION_IN
F
O to 6:0:0 (clo
s
i
n
g bug
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Sma
l
l
c
leanup o
f
th
e
openmm section
i
n mdrun
.
c
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apost
o
lov
Merge branch 'master' of git
.
groma
c
s
.
org
:
gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-06-16
Rossen
Aposto
l
ov
Fixed the command line options for GPU binaries
.
commit
|
commitdiff
|
tree
2010-06-08
Ro
s
s
en A
p
osto
l
ov
Merge branch 'master' of git
.
groma
c
s
.
o
r
g:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-08
Rossen
A
po
s
t
olov
Adde
d
missi
n
g C
-
te
r
minal oxygens OC1 and OC2
t
o the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolov
Issu
e
a warning
a
bout using
hardcoded
OBC sca
l
e factors
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolov
O
penMM
interface: issu
e
a
w
arning when t
h
e specifie
d
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
Ros
s
en Ap
o
stolov
The relative
e
rror for ca
l
cul
a
tion of Ewald an
d
PME
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Rossen Apostolov
Merge bra
n
ch '
m
aster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
R
ossen Ap
o
stolov
Fix for Urey-B
r
adley poten
t
ial
i
n
OpenMM
commit
|
commitdiff
|
tree
2010-05-11
R
ossen A
p
ostolov
Ad
d
ed suppor
t
f
o
r Urey-Brad
l
ey pote
n
t
i
als to the
openmm
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Ros
s
e
n
Ap
o
stolov
Fi
x
ed imp
r
o
p
er
error message in openmm_
w
rapper
.
commit
|
commitdiff
|
tree
2010-04-01
Rossen Apostolo
v
M
i
no
r
f
ixes of
t
ypos
.
commit
|
commitdiff
|
tree
2010-03-31
Rossen Ap
o
stolov
F
ixed
a gmx_
w
arning
c
r
a
s
h
in openmm_wrapper
.
cpp
commit
|
commitdiff
|
tree
2010-03-31
R
o
s
s
en Apostolov
Fixed
s
r
c
/
c
ontrib/optio
n
s
.
c to us
e
the new parse_common_args
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Ross
e
n Apost
o
lov
O
penMM: "m
d
"
optio
n
is no
w
accepted
.
commit
|
commitdiff
|
tree
2010-03-24
Ros
s
en Apostolov
A
llowing also CUD
A
versio
n
s later than 2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
Ro
s
sen Apo
s
tolov
Signal hand
l
ing i
s
now enabled for
t
he openmm
platform
.
commit
|
commitdiff
|
tree
2010-03-17
Ro
s
sen Apostolov
openmm: s
o
me
c
l
eanup in md_op
e
n
mm
.
c and
mdrun
.
c
commit
|
commitdiff
|
tree
2010-03-12
Rossen Ap
o
s
tolov
E
na
b
led checkpoint
s
in OpenM
M
.
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apostolov
Automa
t
ica
l
ly
d
isa
b
le threads for
OpenMM builds
.
commit
|
commitdiff
|
tree
2010-03-11
R
o
ssen Apostol
o
v
Various fixes
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Small
f
ixes in
mdrun
d
esc
.
; en
a
ble periodi
c
molec
u
l
e
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen
A
postolov
Enalbed
-
m
axh opti
o
n fo
r
usage wit
h
O
p
en
M
M bi
n
a
r
ies
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apos
t
ol
o
v
Cleaned up do_md_ope
n
mm
.
commit
|
commitdiff
|
tree
2010-03-11
R
o
ssen A
p
ost
o
l
o
v
R
eworked the i
n
tegr
a
to
r
an
d
thermostat op
t
i
o
ns
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen
A
postolov
F
i
x
e
d the wr
o
ng output time
f
rames
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
do_md_opennm
m
.
h
(
aka
patched) now works but the time
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Initial porting,
do_md_
o
penmm_nopatch
.
h is used
.
commit
|
commitdiff
|
tree
2009-10-02
Rossen Apos
t
o
l
o
v
User
s
a
re
now r
e
fered to the
n
ew website in case of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
Rosse
n
Apostolov
Fixed in
c
orrect s
c
aling of forces in reciprocal space
.
.
.
commit
|
commitdiff
|
tree