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Added *.pc.cmakein files for distribution
2010-07-29
Rossen
Apostolov
Added *
.
pc
.
cmakein fi
l
es for distribut
i
o
n
commit
|
commitdiff
|
tree
2010-07-29
Rossen Ap
o
stolov
Removed OpenMM interfac
e
from autoc
o
nf
,
u
se
CMake instead
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen
Apo
s
tolov
Fixed a typo in pr
e
vious Ma
k
efile
.
am
commit
commit
|
commitdiff
|
tree
2010-07-29
R
o
ssen Apostolo
v
Ad
d
ed fo
r
distributio
n
s
ome ex
t
ra files
need
e
d by C
M
ake
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Me
r
ge br
a
nch
'
m
a
ster' o
f
gi
t
.
gro
m
a
cs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-29
Rossen A
p
ostolov
Fi
x
ed
t
ypos in
previous c
o
mmit
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Added missing
ass
e
mbly files in nonbonde
d
/nb
_
kernel_x86_64_
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostolov
More ma
k
e dis
t
c
heck fixes
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostolov
m
ake distchec
k
fixes
commit
|
commitdiff
|
tree
2010-07-23
Rossen Apostolov
Adjus
t
ew
a
ld_rtol wh
e
n passing it
t
o
O
p
e
nMM
.
commit
|
commitdiff
|
tree
2010-07-21
Ros
s
en Apostolov
ew
a
ld_
r
tol adj
u
s
tment f
o
r Op
e
nMM
.
commit
|
commitdiff
|
tree
2010-07-20
Ro
s
sen Apostolov
Adde
d
S
HARED_
V
ERSION_INFO to li
b
gmxpr
e
proc
e
ss
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen
Apostolov
Moved the X11 automak
e
dep
e
nd
e
ncy flag insid
e
ngmx
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Ap
o
sto
l
ov
Dis
a
bled adj
u
st
m
ent
o
f ewald_rtol for OpenMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen A
p
ostolov
B
y default GMX_ACCEL
E
RATION is now "a
u
to"
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen
A
p
ostolov
Added s
u
pport for Open
M
M-2
.
0,
a
nd CUDA-3
.
1
i
s now re
q
u
i
red
.
commit
|
commitdiff
|
tree
2010-07-02
Rossen
A
postolov
Disable
by default ia64 ass
e
mbly loops
.
Th
o
se will
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Ro
s
sen
A
p
o
s
tolov
M
erge branch
'
ma
s
t
e
r
' of git
.
gromac
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-02
Ros
s
e
n
A
postolov
Disable AllvsAll kernels for very small syst
e
m
s
(<
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Ros
s
en Apost
o
lov
Initial
C
T
e
st support
commit
|
commitdiff
|
tree
2010-06-23
Ross
e
n
Apo
s
tolo
v
Increased SHARED
_
V
E
RSI
O
N_IN
F
O to 6:0:0 (closi
n
g
bug
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Small cleanup of the openm
m
s
ection in mdrun
.
c
commit
|
commitdiff
|
tree
2010-06-16
Rossen
Apostolov
Merge branch
'master' of git
.
gro
m
a
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-16
Rossen Aposto
l
ov
F
ixed the comma
n
d line options for GP
U
binaries
.
commit
|
commitdiff
|
tree
2010-06-08
Rossen A
p
ostolov
Merge branch 'maste
r
' of git
.
gromacs
.
org:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apostolov
Adde
d
missing C
-
term
i
nal oxygens
OC1
and OC2
t
o the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostol
o
v
Issue a warning a
b
out using hardcode
d
OBC scale facto
r
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Ap
o
stolov
OpenMM i
n
terface: iss
u
e
a warnin
g
when
t
h
e s
p
ecified
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
Rosse
n
Ap
o
stol
o
v
T
he re
l
a
tive error for cal
c
ulatio
n
of Ewald and P
M
E
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
Rossen Aposto
l
ov
Merge b
r
anch 'm
a
ster' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-12
R
o
s
s
en Aposto
l
ov
Fix for Urey-
B
radley potential in OpenMM
commit
|
commitdiff
|
tree
2010-05-11
Rossen A
p
ostolov
Added support fo
r
Ure
y
-Bradley potenti
a
ls to the openmm
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Rossen Apo
s
tol
o
v
Fixed im
p
roper
e
r
ror message in openmm_wrap
p
er
.
commit
|
commitdiff
|
tree
2010-04-01
R
o
ssen Apostolo
v
Minor
f
ixe
s
of typos
.
commit
|
commitdiff
|
tree
2010-03-31
Rosse
n
A
p
o
s
t
o
lo
v
F
i
xed a
gmx_warnin
g
cr
a
sh in openmm_wrapper
.
c
pp
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apo
s
tolov
Fixed
src/co
n
trib/options
.
c to u
s
e the new parse_
c
ommon_arg
s
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rossen A
p
o
stolov
OpenMM: "md" option is no
w
a
c
cepted
.
commit
|
commitdiff
|
tree
2010-03-24
R
ossen Apostolov
Allowing also CUDA versi
o
ns
later t
h
a
n 2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
Rosse
n
Apostolo
v
Signa
l
handl
i
ng is now enabled for th
e
openmm p
l
a
t
for
m
.
commit
|
commitdiff
|
tree
2010-03-17
Ross
e
n Apostolov
o
penmm: some
c
l
e
a
nup
in m
d
_open
m
m
.
c and m
d
r
un
.
c
commit
|
commitdiff
|
tree
2010-03-12
Rossen A
p
ostolov
E
n
abled checkp
o
ints in OpenMM
.
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apo
s
tolov
A
u
tomat
i
call
y
disabl
e
threads for OpenM
M
builds
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
tolov
Variou
s
fixes
.
commit
|
commitdiff
|
tree
2010-03-11
R
o
ssen
A
postolov
S
m
all
f
ixes
in mdrun
d
esc
.
;
enable periodic mo
l
e
c
u
l
es
commit
|
commitdiff
|
tree
2010-03-11
R
ossen Ap
o
stolov
Enalbed -
m
a
xh opt
i
on
f
o
r
usag
e
with O
p
enMM bina
r
ies
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Cleaned up do_md_ope
n
mm
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apos
t
olov
Reworked the integrator
a
n
d
t
hermostat
o
ptions
.
commit
|
commitdiff
|
tree
2010-03-11
Ross
e
n Apostolov
Fixed the wrong
output time
f
rames
commit
|
commitdiff
|
tree
2010-03-11
R
o
ssen Apostolov
do_
m
d_op
e
nnmm
.
h (aka patched) now w
o
rks but the time
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen
A
po
s
tolov
I
n
i
tial porting, do_md_ope
n
mm_nopat
c
h
.
h
i
s used
.
commit
|
commitdiff
|
tree
2009-10-02
R
oss
e
n Apostolov
Us
e
rs are now
re
f
ere
d
to the
new websi
t
e in case of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
Ro
s
sen Apostolov
Fixed
i
ncorrect scali
n
g of forc
e
s in reciproca
l
s
pace
.
.
.
commit
|
commitdiff
|
tree