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Fixed hardcoded OpenMM library name.
2010-08-26
Rossen Apostolov
Fixed h
a
rdcoded Open
M
M librar
y
na
m
e
.
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostol
o
v
Removed t
h
e u
n
nec
e
s
s
ary
h
ack
s
from some
boolean statements
.
commit
|
commitdiff
|
tree
2010-08-25
R
o
s
sen Apo
s
tolov
Redefine
the default boole
a
n t
y
p
e
to gm
x
_bool
.
commit
|
commitdiff
|
tree
2010-08-23
Ro
s
s
e
n Apostolov
Merge branch 'releas
e
-4-5-patche
s
' of
g
it
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-23
Ross
e
n Apo
s
tolov
F
i
x
ed a
t
ypo abo
u
t non-existing macro i
n
OpenMM
commit
|
commitdiff
|
tree
2010-08-19
Rossen
Apostolov
Ena
b
le
t
h
e Reference
p
l
atform for OpenMM
.
commit
|
commitdiff
|
tree
2010-08-18
R
o
ssen Apostolov
Merge bra
n
ch 'release-4-
5
-patches'
of
g
it
.
g
r
o
macs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Ros
s
en A
p
ostolov
Fixed the execution o
r
der in OpenMM so that the ge
n
erated
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Ro
s
sen Apostolov
Preserve the
.
pl
e
xte
n
tions to scr
i
p
t
s
.
commit
|
commitdiff
|
tree
2010-08-16
R
o
ssen Apostolov
Removed
the nb_ker
n
el4xx_in
t
el_syntax
.
c entries from
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
Rossen
A
postolov
Added support for i
m
prope
r
dihedrals needed fo
r
CH
A
R
MM
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Ro
s
sen Apost
o
lov
OpenMM:
a
dded support for AmberFF proper/im
p
r
o
per tor
s
ion
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
R
o
ssen
A
postolov
Fixed a rev
e
rted version
string
in co
n
f
i
gure
.
ac
commit
|
commitdiff
|
tree
2010-08-12
Rossen
A
postolov
Merge branch 'release-4-5-patches'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apo
s
tolov
Warnings about
using broken MPI implementations
.
commit
|
commitdiff
|
tree
2010-08-12
Ross
e
n Apo
s
tolov
Updated the CMake scr
i
pts
for fin
d
i
ng CUDA, LibXml2
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ro
s
sen Apost
o
lov
Fi
x
ed brok
e
n lin
k
ing w
i
th single precision fftw3 in
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ross
e
n
Apostolov
A
dded a new file INST
A
LL
.
cmake with installation instructio
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
Ros
s
en
Ap
o
stolov
M
erge br
a
nch
'
r
elease-4-5-patc
h
es' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-11
R
osse
n
Apostolov
CMake
b
uilds
now install GMXRC*
files
.
commit
|
commitdiff
|
tree
2010-08-11
Rossen Ap
o
sto
l
o
v
Fi
x
for CMake builds s
o
that they don't fail even when
.
.
.
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apo
s
tolov
Bumped
version to 4
.
5
-beta3
commit
|
commitdiff
|
tree
2010-08-10
Rossen
A
postolov
Fixed a typo in sr
c
/to
o
ls/CMakeLists
.
t
x
t
.
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apostol
o
v
Added miss
i
n
g
N
ULL in chainsep enum
i
n
p
d
b2
g
mx
.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Aposto
l
ov
Fix share/html
/
o
nline/md
p
_op
t
.
h
t
ml
.
commit
|
commitdiff
|
tree
2010-08-04
Rosse
n
Apostolov
Fixed configure
.
a
c
typo regrading qmmm-
o
rca
.
commit
|
commitdiff
|
tree
2010-08-02
Rossen Apo
s
t
o
lov
New beta releas
e
.
commit
|
commitdiff
|
tree
2010-07-29
Ross
e
n Apostolov
A
dded *
.
pc
.
cmakein files fo
r
distri
b
ution
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apos
t
olov
Rem
o
ved
O
penMM
i
nterfa
c
e from autoconf,
use CMake ins
t
ead
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
R
o
ssen Ap
o
stol
o
v
Fixed
a
typ
o
in p
r
evious Makefile
.
am commit
commit
|
commitdiff
|
tree
2010-07-29
R
ossen Apostolov
A
d
ded
for di
s
tribution s
o
m
e extra files needed by CM
a
ke
.
commit
|
commitdiff
|
tree
2010-07-29
Ro
s
s
en
A
postolov
M
e
rge b
r
anch 'master'
o
f git
.
gr
o
macs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-29
R
oss
e
n
Apos
t
ol
o
v
Fixed ty
p
os in previous commit
.
commit
|
commitdiff
|
tree
2010-07-29
Rossen
A
postolov
Added mi
s
sing assem
b
l
y
files in nonbonde
d
/nb_
k
ernel_x86_6
4
_s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostolov
More make
distcheck fixes
.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostol
o
v
make distcheck f
i
x
e
s
commit
|
commitdiff
|
tree
2010-07-23
Ross
e
n Apo
s
t
o
l
o
v
Adjust
e
w
ald_r
t
o
l when p
a
ssing it to OpenMM
.
commit
|
commitdiff
|
tree
2010-07-21
Rossen A
p
ostolov
ewald_
r
tol ad
j
ustment for Op
e
nMM
.
commit
|
commitdiff
|
tree
2010-07-20
Ros
s
en
Apost
o
lov
Added SHARED_VERSION_INFO
to libgmxpreprocess
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Moved the X1
1
au
t
o
m
ake dependency flag in
s
i
de
n
g
mx
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apos
t
olov
Disabled adjustmen
t
of ewa
l
d_rtol
f
o
r O
p
enM
M
.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apost
o
lov
By default GMX_ACCELERATION is now "auto"
.
commit
|
commitdiff
|
tree
2010-07-20
Ros
s
en Apostolov
Added support for OpenMM-2
.
0, an
d
CUDA-3
.
1 is no
w
required
.
commit
|
commitdiff
|
tree
2010-07-02
R
o
ssen Apostolov
Disable by defa
u
l
t ia64
a
s
sembly loops
.
Those
wil
l
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
Ros
s
e
n Apostolov
Me
r
ge br
a
nch 'master' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apostolov
D
i
sable AllvsAll kernels for v
e
ry small syst
e
ms (<
.
.
.
commit
|
commitdiff
|
tree
2010-06-24
Rossen Apost
o
lov
I
nitial
C
T
est s
u
ppo
r
t
commit
|
commitdiff
|
tree
2010-06-23
Rossen
Apostolov
Inc
r
e
a
sed
S
HARED_VERSION_INFO t
o
6:0:0 (closin
g
bu
g
.
.
.
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Smal
l
cl
e
anup of the
o
pen
m
m section
in mdrun
.
c
commit
|
commitdiff
|
tree
2010-06-16
Ro
s
sen Apost
o
lov
Merge branch 'master' of g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-16
Rossen
A
p
ostolov
Fixed the
c
omman
d
line
options for GPU b
i
naries
.
commit
|
commitdiff
|
tree
2010-06-08
Ro
s
sen Apost
o
l
o
v
Merg
e
branch
'maste
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apos
t
ol
o
v
A
d
ded missing C
-
t
e
r
min
a
l
oxygens OC1 and OC2 to the
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Ro
s
s
en Apostolov
Is
s
ue a wa
r
ning about using hard
c
oded OBC scale factor
s
.
.
.
commit
|
commitdiff
|
tree
2010-06-07
Rossen
Ap
o
st
o
lo
v
OpenMM interface:
i
ssue a warning
w
h
e
n the specified
.
.
.
commit
|
commitdiff
|
tree
2010-05-14
R
oss
e
n Apostolov
The rel
a
ti
v
e error
f
o
r calculat
i
o
n of Ewald and PME
.
.
.
commit
|
commitdiff
|
tree
2010-05-12
R
o
ssen Ap
o
stolov
Merge branch 'mast
e
r' of
g
it
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
R
o
ssen Apost
o
lov
Fix for Urey-B
r
adl
e
y potential in
O
penMM
commit
|
commitdiff
|
tree
2010-05-11
Rossen Ap
o
s
t
olov
A
d
de
d
support for
Urey-Brad
l
e
y pote
n
ti
a
ls t
o
the
o
penmm
.
.
.
commit
|
commitdiff
|
tree
2010-05-04
Ros
s
en
A
postolov
Fixed improper
error m
e
ssag
e
i
n
o
p
e
nmm_wrapper
.
commit
|
commitdiff
|
tree
2010-04-01
R
o
ssen Apostolov
Minor fixe
s
of typos
.
commit
|
commitdiff
|
tree
2010-03-31
Rosse
n
A
post
o
lov
Fixed a gmx_warn
i
ng cr
a
s
h
in openmm_
w
r
apper
.
cpp
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apos
t
olov
F
ixe
d
sr
c
/contrib/options
.
c to us
e
t
he new
p
ars
e
_co
m
mon_
a
rgs
.
.
.
commit
|
commitdiff
|
tree
2010-03-27
Rossen Apos
t
olov
OpenMM: "md" opt
i
on is n
o
w a
c
cepted
.
commit
|
commitdiff
|
tree
2010-03-24
R
o
ss
e
n Apos
t
o
l
ov
Allo
w
ing also CUDA v
e
rsio
n
s l
a
ter
t
han 2
.
3
.
commit
|
commitdiff
|
tree
2010-03-24
Rossen Apo
s
tolov
Signal
h
a
ndl
i
ng is now enabled for the openmm plat
f
orm
.
commit
|
commitdiff
|
tree
2010-03-17
Ros
s
e
n
Apostolov
o
penmm: some cleanup in md
_
open
m
m
.
c and
m
dru
n
.
c
commit
|
commitdiff
|
tree
2010-03-12
Rossen
A
p
ostolov
E
nabled checkpoints in OpenM
M
.
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apost
o
lo
v
Automatically disable
th
r
eads for OpenMM
b
u
i
l
ds
.
commit
|
commitdiff
|
tree
2010-03-11
R
ossen Apostolov
Vari
o
u
s
fixes
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
S
ma
l
l fixes in mdr
u
n desc
.
; e
n
able periodic molecules
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apo
s
tolov
Enal
b
ed
-
maxh option fo
r
usage with OpenMM b
i
nari
e
s
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Cleaned
up do_md_open
m
m
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Reworked the int
e
grator and thermost
a
t options
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen
A
postolo
v
Fixed t
h
e
w
ron
g
output t
i
me
frames
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
do_
m
d_
o
pennmm
.
h (aka patche
d
)
now wor
k
s
b
u
t
t
he time
.
.
.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Initi
a
l port
i
ng,
d
o_md_op
e
nmm_
n
opat
c
h
.
h is us
e
d
.
commit
|
commitdiff
|
tree
2009-10-02
Rossen A
p
osto
l
ov
Users
a
re now refered to the new website in case
of
.
.
.
commit
|
commitdiff
|
tree
2009-08-17
Rossen Ap
o
st
o
lov
Fixed
incor
r
ect scali
n
g of fo
r
ces in reciproc
a
l sp
a
ce
.
.
.
commit
|
commitdiff
|
tree