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Added *.pc.cmakein files for distribution
2010-07-29
Ro
s
sen Aposto
l
ov
Added *
.
pc
.
cmakein
f
il
e
s for di
s
tribution
commit
|
commitdiff
|
tree
2010-07-29
R
ossen
Apo
s
tol
o
v
Rem
o
v
ed OpenMM interface from autoco
n
f, use
CMa
k
e in
s
tead
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Aposto
l
ov
Fixe
d
a typo in previous Ma
k
efile
.
am comm
i
t
commit
|
commitdiff
|
tree
2010-07-29
R
o
sse
n
Apostolov
Added for distribut
i
o
n s
o
me e
x
tra
files ne
e
ded by
CM
a
ke
.
commit
|
commitdiff
|
tree
2010-07-29
R
o
ssen Apostolov
M
erge branch 'm
a
ster' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Rossen
A
p
o
stolov
Fixed t
y
p
o
s in previous commit
.
commit
|
commitdiff
|
tree
2010-07-29
R
os
s
en
A
postolov
A
dded miss
i
ng a
s
s
e
mbly files
in nonbonded
/
nb
_
k
e
r
nel_x86_
6
4_s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
R
o
ssen Apostolov
Mor
e
make
distcheck fixes
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen
Apostolov
make distcheck fix
e
s
commit
|
commitdiff
|
tree
2010-07-23
Rosse
n
A
posto
l
ov
Adjust e
w
a
ld_rt
o
l when passing it to
O
pen
M
M
.
commit
|
commitdiff
|
tree
2010-07-21
R
ossen Apostol
o
v
ewald_rt
o
l
ad
j
ustm
e
nt for
O
penMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostol
o
v
Added SHARED
_
V
ERS
I
ON_IN
F
O
to libg
m
xpr
e
proce
s
s
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen
Apostolov
Moved the X11 automake dep
e
ndency
f
lag inside ngmx
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Disabled adjus
t
me
n
t
of ewald_rtol
f
or
OpenMM
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apos
t
olov
By defa
u
lt
GMX_
A
CCELE
R
ATION is
now "auto"
.
commit
|
commitdiff
|
tree
2010-07-20
Ros
s
en Ap
o
stolov
A
dded support for OpenMM-2
.
0, and CUDA
-
3
.
1 is n
o
w
r
e
q
uir
e
d
.
commit
|
commitdiff
|
tree
2010-07-02
Ro
s
sen Ap
o
stolov
Disable by default
ia64 assembly loops
.
Those will
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
R
o
ssen Apos
t
o
l
ov
Me
r
g
e branch 'mas
t
e
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Rosse
n
Apostolov
Disable
A
llv
s
All kernels for very small sy
s
tem
s
(<
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Ro
s
sen Apostolov
I
nitial CTest support
commit
|
commitdiff
|
tree
2010-06-23
R
o
ss
e
n
A
postolov
Incr
e
ased SHARED_VER
S
I
ON_I
N
FO to
6
:0:0 (clo
s
i
ng bug
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Small cleanup of the openmm s
e
ctio
n
in m
d
run
.
c
commit
|
commitdiff
|
tree
2010-06-16
Ros
s
en Aposto
l
ov
Merge branch '
m
aster' of git
.
gr
o
m
a
cs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-06-16
Rossen A
p
ostolov
Fixed t
h
e com
m
and lin
e
options for GPU bina
r
ies
.
commit
|
commitdiff
|
tree
2010-06-08
R
o
ssen Apostolov
Merge br
a
nch
'
master' of git
.
g
romacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-06-08
R
o
ssen A
p
o
st
o
lov
A
d
d
e
d missi
n
g C-terminal
o
xyg
e
ns OC1 and OC2 to
the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolov
Is
s
ue a
w
ar
n
i
n
g about using har
d
coded OB
C
sca
l
e
factors
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen A
p
osto
l
ov
OpenMM interfac
e
:
issue a wa
r
n
ing when the sp
e
cified
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
Ross
e
n
Apostol
o
v
The relative
e
rror for calcula
t
i
o
n o
f
Ewald
and P
M
E
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
R
o
ssen Apostolov
Merge
branch 'master' o
f
g
it
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Ros
s
e
n
Apost
o
lov
Fix f
o
r Urey-
B
rad
l
ey poten
t
i
a
l in
O
pe
n
MM
commit
|
commitdiff
|
tree
2010-05-11
Rossen Apos
t
o
lov
A
d
ded support for Urey-
B
radley potentials to the openm
m
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Rossen
Apo
s
tolov
Fixed imprope
r
error message in openmm_wrapper
.
commit
|
commitdiff
|
tree
2010-04-01
Rossen A
p
ostolov
Minor fixes o
f
typos
.
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apostolov
F
ixed a gmx
_
w
a
r
n
i
n
g crash in
openmm
_
wrappe
r
.
cpp
commit
|
commitdiff
|
tree
2010-03-31
Ross
e
n Apostolo
v
F
ixed src/c
o
ntrib/optio
n
s
.
c
t
o use
the new
pars
e
_c
o
mmon_args
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rossen Apo
s
tolo
v
O
penMM:
"
m
d" option is
n
ow
a
ccepted
.
commit
|
commitdiff
|
tree
2010-03-24
Rosse
n
Apo
s
tolov
All
o
win
g
a
lso CUDA ve
r
sion
s
later than
2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
Ros
s
e
n Apostolov
Signa
l
handling i
s
now
e
nabled
for the openmm platform
.
commit
|
commitdiff
|
tree
2010-03-17
Rossen Apostolov
open
m
m: some
c
lea
n
up in md_openmm
.
c and mdrun
.
c
commit
|
commitdiff
|
tree
2010-03-12
Ro
s
sen Apostolov
Enabled checkpoi
n
t
s in OpenMM
.
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apostolov
A
u
tomaticall
y
disable threads for OpenMM builds
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen A
p
ostolov
Var
i
ous fixes
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen A
p
ostol
o
v
Smal
l
fixes in mdr
u
n
desc
.
;
e
na
b
le periodic molec
u
le
s
commit
|
commitdiff
|
tree
2010-03-11
S
z
ila
r
d
Pall
O
p
enMM build not depende
n
t on fftw
a
nymore
commit
|
commitdiff
|
tree
2010-03-11
S
zilard Pall
fixed m
d
run
v
e
r
b
osity wi
t
h
O
p
enMM b
u
ild
commit
|
commitdiff
|
tree
2010-03-11
Szilar
d
P
a
l
l
f
ixed a
missing
comma and a ty
p
o in open
m
m
_
wrapper
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
tolov
E
n
a
l
bed -max
h
option for usage wi
t
h
O
p
enMM binarie
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Cleaned up do_md_open
m
m
.
commit
|
commitdiff
|
tree
2010-03-11
S
zilard Pall
Dele
t
e src/
k
e
r
nel/do_md_o
p
enm
m
_
nopatch
.
h,
i
t's not
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Szilard Pa
l
l
Minor cle
a
nup, s
o
m
e rearran
g
aments
,
and co
m
me
n
ting
.
commit
|
commitdiff
|
tree
2010-03-11
Szi
l
ar
d
Pall
Reve
r
t
ed
s
tupi
d
change
i
n CMaleLists
.
txt
commit
|
commitdiff
|
tree
2010-03-11
Szilard Pall
R
e
named m
d
_openmm into openmm_wrapper,
and d
o
_md_ope
n
m
m
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Ross
e
n Apo
s
tolo
v
Reworked the integrator and thermostat opt
i
ons
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen
Apostolov
F
ixed the w
r
ong output t
i
me frame
s
commit
|
commitdiff
|
tree
2010-03-11
Ros
s
en Apostol
o
v
do_md_openn
m
m
.
h (aka patched) now wo
r
ks but the time
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apost
o
lov
Initial porti
n
g, do_md_openmm_nopatch
.
h is used
.
commit
|
commitdiff
|
tree
2009-10-02
Ros
s
en Apost
o
l
ov
Users
a
re
n
o
w
refere
d
to the
new
w
ebsite in case
o
f
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
R
o
ssen Apo
s
tolov
Fixed incorrect scaling o
f
fo
r
c
es in recipro
c
al spa
c
e
.
.
.
commit
|
commitdiff
|
tree