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Version bumps after new release
2015-05-12
Rossen Apost
o
lov
A
d
d
ed a
note about
s
c-
c
ou
l
being au
t
o t
u
rned on
.
commit
|
commitdiff
|
tree
2014-06-29
Rossen Apo
s
tolov
Use cosisten
t
style when r
e
ferr
i
n
g to
forc
e
fields
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen
A
p
o
stolo
v
Chan
g
e
d link
i
ng order to make
E
xtr
a
e
work
.
commit
|
commitdiff
|
tree
2014-06-27
R
oss
e
n Apostol
o
v
Added inf
o
rmation about d
i
hedral rest
r
ai
n
ts
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen A
p
ostolov
Remove in
s
t
a
ll_
m
anife
s
t
.
txt
d
uring make clean
.
commit
|
commitdiff
|
tree
2014-06-24
Rossen Apostolov
Extend version checking/warnings for c
h
eckpoint contin
u
ation
commit
|
commitdiff
|
tree
2014-06-23
R
ossen
Apostolov
Adde
d
tip
5
p
t
o t
h
e li
s
t of
w
atermodels i
n
some FF
.
commit
|
commitdiff
|
tree
2014-06-22
Rossen Apos
t
olov
Mor
e
cle
a
r message for undefined pullgroups
.
commit
|
commitdiff
|
tree
2014-06-20
R
o
s
s
e
n Apostol
o
v
Fixed ty
p
o
in oplsaa
A
SPH charges
.
commit
|
commitdiff
|
tree
2014-06-20
Rossen A
p
osto
l
ov
Remo
v
e
d
un
u
se
d
p
a
ra
m
eters and cleanup of inputrec
.
commit
|
commitdiff
|
tree
2014-06-19
R
o
ssen
Apostolov
S
m
a
l
l t
y
p
os in surface tension descripti
o
n
.
commit
|
commitdiff
|
tree
2014-06-18
Rosse
n
Apostolov
Added refer
e
nce to cm
a
p in pdb2gmx
.
commit
|
commitdiff
|
tree
2014-06-17
Ross
e
n
Apostolov
S
mal
l
changes i
n
appen
d
ix A of the man
u
a
l
.
commit
|
commitdiff
|
tree
2014-06-14
Rossen Ap
o
stolov
Added tip5pe water model to oplsa
.
commit
|
commitdiff
|
tree
2014-06-12
Rossen Apo
s
tolov
C
l
eanup environment variabl
e
s
.
commit
|
commitdiff
|
tree
2014-06-11
Rossen Apost
o
l
o
v
Mapped
H
IS1 t
o
HSD i
n
charmm27
.
commit
|
commitdiff
|
tree
2014-06-10
R
ossen
A
p
ostolov
Print in hi
g
her p
r
ecisi
o
n repl_ex timestep
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen
A
postolov
Issue a
warning for using
g
mx_rms
-
prev with lar
g
e
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
R
ossen
A
postolov
In
s
tall libraries in cor
r
e
ct dir
e
cto
r
ies on multi
a
r
ch
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
R
ossen Apostolov
Fixed typo in descr
i
p
t
i
on of conver
s
ion factor
s
.
commit
|
commitdiff
|
tree
2014-06-04
Rossen Apo
s
tolov
Upda
t
ed
C
-/N-term
i
nal partial c
h
arges in Amb
e
r03
.
ff
.
commit
|
commitdiff
|
tree
2014-05-24
Rossen Apost
o
l
ov
S
i
mplified sect
i
on "Porting"
.
commit
|
commitdiff
|
tree
2014-05-24
Ros
s
en Apostolov
Al
l
ow trjconv to keep
s
o
me box dim
e
nsions unchange
d
.
commit
|
commitdiff
|
tree
2014-05-22
Rossen
A
post
o
l
o
v
Normal modes don't work currently with virtual sites
.
.
.
commit
|
commitdiff
|
tree
2014-05-20
Rossen Apostolov
Added a note about using dir
e
ct
i
on-p
e
riodic pul
l
ing
.
commit
|
commitdiff
|
tree
2014-05-20
Rossen
A
postolov
Added a
note about unsupported Verl
e
t
cutoff +
B
uckingham
.
commit
|
commitdiff
|
tree
2014-03-31
Rossen Apost
o
l
o
v
Added CMake
su
p
port for
Extr
a
e
.
commit
|
commitdiff
|
tree
2014-03-17
Rossen Ap
o
s
to
l
ov
Cleaned
up endif/else-s in CMakeLists
.
txt and *
.
cmake
.
.
.
commit
|
commitdiff
|
tree
2014-03-11
Rossen Apo
s
t
olov
Removed
.
itp fi
l
es fro
m
top lev
e
l direc
t
ory
.
commit
|
commitdiff
|
tree
2014-03-06
Ross
e
n Apostol
o
v
Re
m
ov
e
d the d
e
precate
d
gmx
.
ff an
d
gm
x
2
.
ff
.
commit
|
commitdiff
|
tree
2014-02-23
Rossen Apostolov
Rem
o
v
e
d depr
e
cated Enc
a
d FF
.
commit
|
commitdiff
|
tree
2014-02-20
Rosse
n
Apostolov
Rename
ff
o
pe
n
a
nd ffclose to gmx_
f
f*
.
commit
|
commitdiff
|
tree
2014-01-30
Rossen Apo
s
tolov
Remo
v
ed ions
.
itp from GMX/share/to
p
directory
.
commit
|
commitdiff
|
tree
2014-01-28
Rossen Apostolov
Bump own
f
ftw build to ve
r
sio
n
3
.
3
.
3
commit
|
commitdiff
|
tree
2014-01-21
Ro
s
s
e
n Apos
t
olov
Fixed wrong message
whe
n
b
u
ilding own FFTW
.
commit
|
commitdiff
|
tree
2013-11-28
R
o
ssen Apostolov
Updated to gmock-1
.
7
.
0
commit
|
commitdiff
|
tree
2011-11-25
Rossen
Ap
o
stolov
A
d
d
e
d support f
o
r submis
s
i
on to cdash servers
.
commit
|
commitdiff
|
tree
2011-09-27
R
o
ssen Apostolov
Merge
"Removed CMake warn
i
ng for recent OpenMPI
v
e
r
sions
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Rossen
Apostolov
U
p
dated v
e
rsi
o
n
:
no
w
4
.
6
commit
|
commitdiff
|
tree
2011-09-20
Rossen Apostolov
N
e
w relea
s
e: 4
.
5
.
5
commit
|
commitdiff
|
tree
2011-09-19
Rosse
n
Apostolov
Merge "Resolved gerrit issue https:/
/
gerrit
.
grom
a
c
s
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen
Apostolo
v
Added support for g_dos,
g_hydord
e
r and g_dens
o
r
d
er
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Ros
s
e
n
Apost
o
lov
Fixed a bug
in egbOBC a
n
d d
o
uble
precis
s
io
n
.
commit
|
commitdiff
|
tree
2011-09-16
Rossen Apostolov
M
e
rge
"g_wham: fixed pullx
.
xvg r
e
a
d
in
g
issue with
pull_geome
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rossen Apostolov
Merge "Added
w
a
rning line
.
"
i
nt
o
release-4-5-patches
commit
|
commitdiff
|
tree
2011-09-13
R
ossen
Apos
t
olov
Merge "Fixes for CMa
k
e
finding
FORTRAN library names
.
.
.
commit
|
commitdiff
|
tree
2011-09-09
Rossen A
p
o
s
tolo
v
Adde
d
support
f
o
r
custom ext
e
rnal
BLAS/L
A
PACK l
i
brar
i
es
.
commit
|
commitdiff
|
tree
2011-05-18
Rossen A
p
ostolo
v
Fix
e
d g_tc
a
f ci
t
a
t
ion in
html
docs
commit
|
commitdiff
|
tree
2011-03-21
Rosse
n
Apostol
o
v
New mainte
n
ance
release:
4
.
5
.
4
commit
|
commitdiff
|
tree
2011-03-21
R
ossen Apostolov
Fixe
d
m
ore r
e
al/do
u
ble is
s
ues in gmx_de
n
sity
commit
|
commitdiff
|
tree
2011-03-21
R
os
s
en
A
postolov
Removed duplic
a
te
d
E
X
TRA_DIST entry in sr
c
/tools/Makefiles
.
am
commit
|
commitdiff
|
tree
2011-03-21
Ro
s
sen
Aposto
l
ov
Ad
d
ed b
a
ck Templat
e
.
m
a
k
.
commit
|
commitdiff
|
tree
2011-03-21
Rosse
n
Apostol
o
v
R
e
moved s
o
me
t
e
m
p
l
ate files from installation
.
commit
|
commitdiff
|
tree
2011-03-14
Rossen Apo
s
tolov
g_optio
n
s source files a
r
e n
o
w pro
p
erly
p
ackaged
commit
|
commitdiff
|
tree
2010-12-16
Rossen Apostolov
Another
test com
m
it
commit
|
commitdiff
|
tree
2010-12-15
Rossen Apostolo
v
Test commit
commit
|
commitdiff
|
tree
2010-11-09
Rossen Apostolov
New ma
i
ntanan
c
e
release: 4
.
5
.
3
commit
|
commitdiff
|
tree
2010-11-08
Rossen Aposto
l
ov
Reverting back GMX_DLOPEN to default ON
commit
|
commitdiff
|
tree
2010-11-08
Ros
s
en Apostolov
Disa
b
le GMX_DLOPEN by
d
e
f
a
ult
.
commit
|
commitdiff
|
tree
2010-11-08
Rossen Apo
s
tolov
A
d
ded s
u
pport for Alti
v
ec
k
er
n
els on POWERP
C
.
commit
|
commitdiff
|
tree
2010-10-30
Rossen Aposto
l
ov
Added b
a
ck
t
he "-dev" suffixes t
o
the version str
i
ngs
.
commit
|
commitdiff
|
tree
2010-10-30
Rossen Apos
t
olov
N
ew bugfix relea
s
e: 4
.
5
.
2
commit
|
commitdiff
|
tree
2010-10-30
Ro
s
sen Apostol
o
v
For MPI bu
i
lds, CMak
e
will first
t
r
y to compile a
samp
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
R
o
ssen Apostolov
added g
_
kinetics t
o
the CMa
k
e
b
uild scripts
commit
|
commitdiff
|
tree
2010-09-25
Ross
e
n Apo
s
tolov
Reverted
cha
n
g
es t
o
md_open
m
m
.
c, get ri
d
of 'nan'
in
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Rossen Apostolov
mdrun-gpu n
o
w doesn't
o
utpu
t
individual en
e
rgy term
.
.
.
commit
|
commitdiff
|
tree
2010-09-21
R
o
ssen Apos
t
olov
Fixed missin
g
installation of
the
op
e
nmm
_
api_wrapper
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Rossen
A
post
o
lov
Added do_multiprot in s
r
c
/
contrib, thanks
t
o Ran
F
riedman
commit
|
commitdiff
|
tree
2010-09-13
Ro
s
sen Apostolov
Added depen
d
e
n
cies for openmm_api_
w
rap
p
e
r
commit
|
commitdiff
|
tree
2010-09-13
Rossen Aposto
l
ov
Added library dependency for gmx_
g
pu_utils
commit
|
commitdiff
|
tree
2010-09-07
Rossen Apos
t
olov
Merg
e
bra
n
c
h
'
release-4-5-pat
c
hes'
commit
|
commitdiff
|
tree
2010-09-06
Ross
e
n
A
post
o
lo
v
Added a note
t
hat
r
unning in doubl
e
precision is slower
.
commit
|
commitdiff
|
tree
2010-09-06
Rossen Apostolov
A
lot of CMake options ar
e
now marked as a
d
vance
d
sin
c
e
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apost
o
lov
Anothe
r
mis
s
ing CMake file
.
commit
|
commitdiff
|
tree
2010-09-02
R
ossen Apostolov
Merge branch '
r
e
l
ease-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
2010-09-02
Ross
e
n A
p
ost
o
lov
Upda
t
ed the version n
u
mbers to 4
.
5
.
1
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apostolov
Ad
d
ed for d
i
stribution missing
C
Make specific f
i
l
es
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostolov
New release: 4
.
5 (fin
a
l)
.
Y
a
y!!!
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostolo
v
Added
g
_rms
d
ist and g_ro
t
mat to the CMak
e
bui
l
d system
commit
|
commitdiff
|
tree
2010-09-01
R
oss
e
n Apostolo
v
S
mall update of the GP
U
rel
a
ted documen
t
ation
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostolov
S
m
all u
p
date o
f
the GPU re
l
a
ted documentation
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Aposto
l
ov
Merge bra
n
ch '
r
el
e
ase-4-5-patche
s
'
of git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Rosse
n
Apostol
o
v
Merge branch 'release-4-5-
p
atche
s
' o
f
git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Ross
e
n
Apostolov
M
e
r
ge branch 'relea
s
e-4-5-p
a
tches'
of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen Apo
s
tolov
OpenMM
now accepts
c
u
t
-o
f
f
met
h
od, since it's needed
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Ross
e
n Apo
s
to
l
ov
New relea
s
e 4
.
5
-be
t
a4
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
Modified the OpenMM wrappe
r
inte
r
fac
e
to
s
upport the
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
R
o
ssen
A
postolov
A
d
ded the g_
p
me_error
to
o
l from F
l
orian Dommer
t
.
T
h
ank
s
!
commit
|
commitdiff
|
tree
2010-08-26
R
o
ss
e
n Apostolov
Fixed
hardcoded
OpenMM libr
a
ry na
m
e
.
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
Remo
v
ed the unnecessary hacks
f
rom some bo
o
lean
sta
t
ements
.
commit
|
commitdiff
|
tree
2010-08-25
Rossen Apostolo
v
Merg
e
br
a
n
c
h
'rel
e
ase-4-
5
-
p
atches
'
commit
|
commitdiff
|
tree
2010-08-25
Rossen Aposto
l
o
v
R
e
define the defau
l
t b
o
olean type to g
m
x_bool
.
commit
|
commitdiff
|
tree
2010-08-23
Rossen Apostol
o
v
Mer
g
e branc
h
'release-4-5-patches'
o
f git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-23
Rossen
A
postolov
Fixed a typo abo
u
t non-existing macro in OpenMM
commit
|
commitdiff
|
tree
2010-08-19
Rossen Apostolov
Enable the Reference platform for OpenMM
.
commit
|
commitdiff
|
tree
2010-08-18
Rossen Apostolo
v
Me
r
ge branch 'release-4-5-patche
s
' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Ro
s
sen Apo
s
tolov
Fixed the
e
x
ecution order in
OpenMM so that t
h
e generated
.
.
.
commit
|
commitdiff
|
tree
2010-08-18
Rossen Apostolov
Preserv
e
the
.
pl
extentions to scripts
.
commit
|
commitdiff
|
tree
2010-08-16
Rossen Apost
o
lov
R
e
move
d
the nb_kernel4xx_i
n
t
e
l_syntax
.
c
e
ntries from
.
.
.
commit
|
commitdiff
|
tree
2010-08-16
Rossen Apostolov
Added support for
i
m
p
roper di
h
edrals n
e
ed
e
d for CH
A
RMM
.
.
.
commit
|
commitdiff
|
tree
next