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Converted essentialdynamics module to C++.
2015-09-04
R
o
ssen Aposto
l
ov
C
o
nverted
e
ssen
t
ialdynamics module to
C++
.
commit
|
commitdiff
|
tree
2015-09-04
Rosse
n
Ap
o
stolov
F
ixed a
typo in OpenCL cmake
s
ystem
commit
|
commitdiff
|
tree
2015-07-24
Ross
e
n Apostol
o
v
Converted corre
l
a
t
i
onfuntcions to C++
.
commit
|
commitdiff
|
tree
2015-06-15
Rosse
n
Apostolov
Buildi
n
g own fftw now uses versio
n
3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-02
Rossen Apostolov
C
onv
e
rted rando
m
module to C++
.
commit
|
commitdiff
|
tree
2015-05-27
Rossen Ap
o
s
t
olov
Conve
r
t
ed pulling code to C++
.
commit
|
commitdiff
|
tree
2015-05-12
Rossen Ap
o
st
o
lo
v
Added a n
o
te about sc-coul being aut
o
turned on
.
commit
|
commitdiff
|
tree
2014-09-26
Rosse
n
A
postolov
Converted s
w
ap modu
l
e to
C
++
.
commit
|
commitdiff
|
tree
2014-09-09
Rossen A
p
ostolo
v
Converted groupcoord t
o
C++
.
commit
|
commitdiff
|
tree
2014-09-09
R
o
s
s
en A
p
ost
o
lov
C
onverted fft
f
i
l
es to
C
++
.
commit
|
commitdiff
|
tree
2014-06-29
Ro
s
sen Apostolo
v
Use cos
i
s
tent styl
e
when refer
r
ing to force field
s
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Chang
e
d linking o
r
der
t
o
make Extrae
wo
r
k
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
A
d
ded
information about di
h
e
dral restraints
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apo
s
tol
o
v
R
e
move install_manife
s
t
.
t
xt during make c
l
e
a
n
.
commit
|
commitdiff
|
tree
2014-06-24
Rossen Apostolov
Extend version
c
h
e
cking/war
n
i
n
gs
f
o
r chec
k
point con
t
in
u
ation
commit
|
commitdiff
|
tree
2014-06-23
Ross
e
n Apostolov
Added tip5p to the list of water
m
o
d
els in some FF
.
commit
|
commitdiff
|
tree
2014-06-22
Ro
s
sen Apost
o
lov
M
ore clear messa
g
e for undefined p
u
llgr
o
up
s
.
commit
|
commitdiff
|
tree
2014-06-20
Rosse
n
Apos
t
olov
Fixed typo in oplsaa ASPH cha
r
ge
s
.
commit
|
commitdiff
|
tree
2014-06-20
Rosse
n
Apostolov
R
e
mo
v
ed unu
s
ed parameters and cl
e
an
u
p of inputrec
.
commit
|
commitdiff
|
tree
2014-06-19
Rosse
n
Aposto
l
ov
Small ty
p
os in sur
f
ace tension desc
r
ipt
i
o
n
.
commit
|
commitdiff
|
tree
2014-06-18
Rossen Apostolo
v
A
dded
r
efer
e
nce to
c
map
i
n pdb2gm
x
.
commit
|
commitdiff
|
tree
2014-06-17
Rossen A
p
ostolov
Small chang
e
s
in appendix A of the
man
u
al
.
commit
|
commitdiff
|
tree
2014-06-14
Ro
s
sen Apostol
o
v
Ad
d
ed tip5
p
e
water model to
op
l
sa
.
commit
|
commitdiff
|
tree
2014-06-12
Ro
s
sen
A
postolo
v
Cle
a
nup environment variables
.
commit
|
commitdiff
|
tree
2014-06-11
Rossen A
p
o
sto
l
ov
Mapped HIS1 to
HSD in ch
a
rmm27
.
commit
|
commitdiff
|
tree
2014-06-10
Rossen Apostolov
Print in
h
i
g
her precisi
o
n
r
epl
_
e
x
t
imestep
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen Apostolo
v
Issu
e
a wa
r
ning for
u
s
i
ng gmx
_
r
m
s -prev
with large
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Ros
s
en Apostolov
I
nstall libraries in correct dir
e
ctorie
s
on
m
u
ltia
r
ch
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen A
p
ostolov
Fixed typo in descript
i
on of c
o
n
ver
s
ion fa
c
tors
.
commit
|
commitdiff
|
tree
2014-06-04
R
osse
n
Ap
o
stolov
Upd
a
ted
C-/N-terminal
p
artia
l
c
harges in
Amber
0
3
.
ff
.
commit
|
commitdiff
|
tree
2014-05-24
Rossen Apost
o
lov
Simplified
s
ectio
n
"Por
t
ing"
.
commit
|
commitdiff
|
tree
2014-05-24
Ro
s
s
e
n Apos
t
olov
Allow trj
c
onv to keep so
m
e box dimensions unchanged
.
commit
|
commitdiff
|
tree
2014-05-22
Rossen A
p
ostolov
N
ormal m
o
de
s
don't wor
k
c
urre
n
tly with virt
u
al s
i
tes
.
.
.
commit
|
commitdiff
|
tree
2014-05-20
R
o
ssen Apostolov
A
dded a note abo
u
t u
s
i
ng direction-
p
eriodi
c
pull
i
ng
.
commit
|
commitdiff
|
tree
2014-05-20
Rossen Apostolov
Added a note abo
u
t unsupporte
d
Verlet cut
o
ff + Buck
i
ngh
a
m
.
commit
|
commitdiff
|
tree
2014-03-31
Rossen
Apostolov
Added CMake supp
o
rt for Extrae
.
commit
|
commitdiff
|
tree
2014-03-17
Rossen Apo
s
tolov
Cleaned up endif/else-s in CMakeLis
t
s
.
txt
a
nd *
.
cmake
.
.
.
commit
|
commitdiff
|
tree
2014-03-11
Rosse
n
Apostol
o
v
Rem
o
ved
.
i
tp
f
i
l
e
s fr
o
m top level d
i
recto
r
y
.
commit
|
commitdiff
|
tree
2014-03-06
Rosse
n
Ap
o
s
tolov
Re
m
oved the deprecated gmx
.
ff and gmx2
.
ff
.
commit
|
commitdiff
|
tree
2014-02-23
Rossen Apost
o
lov
Removed deprecated
Encad F
F
.
commit
|
commitdiff
|
tree
2014-02-20
Ross
e
n Apostolov
R
ena
m
e
ffopen and ff
c
l
os
e
to gm
x
_
f
f*
.
commit
|
commitdiff
|
tree
2014-01-30
Rossen
A
postol
o
v
Rem
o
v
e
d ions
.
i
tp fro
m
GMX/share/top direc
t
o
r
y
.
commit
|
commitdiff
|
tree
2014-01-28
Rossen Apostol
o
v
Bump own fft
w
build to version
3
.
3
.
3
commit
|
commitdiff
|
tree
2014-01-21
Rossen
A
postolov
Fi
x
e
d
wr
o
ng m
e
ssage when bui
l
ding
o
w
n FFTW
.
commit
|
commitdiff
|
tree
2013-11-28
Rossen Apostolov
Upda
t
ed
to
gmo
c
k
-1
.
7
.
0
commit
|
commitdiff
|
tree
2011-11-25
R
oss
e
n Apos
t
o
l
ov
A
d
d
ed support for submis
s
i
o
n t
o
cdash serve
r
s
.
commit
|
commitdiff
|
tree
2011-09-27
R
ossen
Apostolov
Merge "Removed CMake warning for rec
e
nt OpenMPI ve
r
sions
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Rossen Apostolov
Upd
a
ted
v
ers
i
o
n
: now
4
.
6
commit
|
commitdiff
|
tree
2011-09-20
Rossen Apostolov
New release
:
4
.
5
.
5
commit
|
commitdiff
|
tree
2011-09-19
Ross
e
n
Apostolov
Mer
g
e "Res
o
lved gerrit
issue h
t
tps://gerrit
.
gromacs
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen
A
postolov
Added
support
for
g_dos, g_hydorder an
d
g_den
s
order
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
R
ossen Apos
t
olov
Fixed
a bug i
n
egbOBC and double
precission
.
commit
|
commitdiff
|
tree
2011-09-16
Rossen Apostolov
Merge "g_w
h
am: f
i
xe
d
pullx
.
xvg reading issue wit
h
pull
_
g
e
ome
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rossen
A
p
o
sto
l
ov
Merg
e
"Added
warning line
.
" into rel
e
ase-4
-
5-pa
t
ches
commit
|
commitdiff
|
tree
2011-09-13
Ross
e
n Apostolo
v
Me
r
g
e "F
i
x
es
f
o
r CMake finding FORTRAN library names
.
.
.
commit
|
commitdiff
|
tree
2011-09-09
R
o
ssen
A
postolov
Added su
p
port for custom external BLA
S
/LAP
A
CK
l
ibraries
.
commit
|
commitdiff
|
tree
2011-05-18
R
o
ss
e
n Apo
s
tolov
F
i
xed g_tcaf cita
t
ion
in html
d
ocs
commit
|
commitdiff
|
tree
2011-03-21
Rossen Apostolov
New mainte
n
ance re
l
ease
:
4
.
5
.
4
commit
|
commitdiff
|
tree
2011-03-21
Rossen
Ap
o
stolov
F
i
x
e
d
m
o
re real/
d
oubl
e
issues
i
n
gmx_density
commit
|
commitdiff
|
tree
2011-03-21
Ro
s
sen Apostolov
Removed duplicated EXTRA_DIS
T
e
ntry i
n
src/t
o
o
l
s/M
a
kefiles
.
a
m
commit
|
commitdiff
|
tree
2011-03-21
Ro
s
sen Ap
o
stolov
Added back Temp
l
ate
.
m
ak
.
commit
|
commitdiff
|
tree
2011-03-21
R
ossen Apos
t
ol
o
v
Removed some template file
s
from insta
l
la
t
ion
.
commit
|
commitdiff
|
tree
2011-03-14
Ro
s
sen A
p
ostolov
g_optio
n
s source
f
i
l
es are now properly pack
a
ged
commit
|
commitdiff
|
tree
2010-12-16
Ross
e
n Apostolov
A
nothe
r
tes
t
com
m
i
t
commit
|
commitdiff
|
tree
2010-12-15
R
ossen Apostolov
Test commit
commit
|
commitdiff
|
tree
2010-11-09
R
o
s
sen Apostolov
New maintana
n
ce
r
e
lease
:
4
.
5
.
3
commit
|
commitdiff
|
tree
2010-11-08
Rosse
n
Apostolov
Reve
r
ting
b
ack GMX_DLOPEN to d
e
faul
t
ON
commit
|
commitdiff
|
tree
2010-11-08
Rossen Apos
t
olo
v
Disab
l
e GMX
_
DLOPEN
by default
.
commit
|
commitdiff
|
tree
2010-11-08
Rossen A
p
ostolov
Ad
d
ed s
u
pport fo
r
A
ltive
c
kernels on POWERPC
.
commit
|
commitdiff
|
tree
2010-10-30
Rossen A
p
ostolo
v
Added back the "
-
dev"
suffixe
s
to the version strin
g
s
.
commit
|
commitdiff
|
tree
2010-10-30
R
o
s
sen Apost
o
lo
v
New bugfix release:
4
.
5
.
2
commit
|
commitdiff
|
tree
2010-10-30
Ross
e
n Apostolov
F
o
r MPI builds,
C
Make will fir
s
t try to compile
a sa
m
p
l
e
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Rossen A
p
ostolo
v
added g_kin
e
tics
to the CMake build sc
r
ip
t
s
commit
|
commitdiff
|
tree
2010-09-25
Rossen Apo
s
tolov
R
e
verted chan
g
es to md
_
openmm
.
c
,
g
e
t rid o
f
'nan' in
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Rossen Apost
o
l
o
v
m
drun-gpu no
w
doesn't output individu
a
l ene
r
gy term
.
.
.
commit
|
commitdiff
|
tree
2010-09-21
Rosse
n
Apostolov
Fixed missi
n
g installation
o
f t
h
e openmm
_
api
_
wr
a
p
per
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Rossen Apos
t
olov
Added do_m
u
ltipr
o
t
in sr
c
/contr
i
b, thanks to Ran Friedm
a
n
commit
|
commitdiff
|
tree
2010-09-13
Rosse
n
Apos
t
ol
o
v
Added
de
p
endencies for o
p
enmm
_
api
_
w
r
apper
commit
|
commitdiff
|
tree
2010-09-13
Rosse
n
Apostolov
A
d
d
e
d libra
r
y dependency for
gmx_gpu_utils
commit
|
commitdiff
|
tree
2010-09-07
R
o
s
sen Ap
o
stolov
Merge branc
h
'
rele
a
se-4-5-
p
a
t
ches'
commit
|
commitdiff
|
tree
2010-09-06
Rossen
A
po
s
tolov
Added a
note that ru
n
n
i
ng
in
d
o
u
ble precision is
slow
e
r
.
commit
|
commitdiff
|
tree
2010-09-06
Ro
s
sen Apostolov
A
l
ot
o
f
C
M
ake options ar
e
now marked as advanced
s
i
n
ce
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Aposto
l
ov
Another missing CMak
e
fi
l
e
.
commit
|
commitdiff
|
tree
2010-09-02
Ro
s
sen Apos
t
olo
v
Merge
branch 'release-4-5-patche
s
'
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apos
t
olov
Updated the version numbe
r
s to 4
.
5
.
1
.
commit
|
commitdiff
|
tree
2010-09-02
R
o
s
s
en Apostolov
Added
f
or
d
istrib
u
t
ion mi
s
sing CMake
specific file
s
.
commit
|
commitdiff
|
tree
2010-09-01
Ros
s
en Apostolov
N
e
w release:
4
.
5 (
f
inal)
.
Yay!!!
commit
|
commitdiff
|
tree
2010-09-01
Rosse
n
Apostolo
v
Added g_r
m
sdis
t
and g_
r
otmat
t
o the CMake build syste
m
commit
|
commitdiff
|
tree
2010-09-01
Ross
e
n Apostolov
Small
update of the
G
P
U
relat
e
d
documenta
t
io
n
.
commit
|
commitdiff
|
tree
2010-09-01
Ross
e
n Apost
o
l
o
v
S
m
a
ll update of the
G
PU r
e
l
at
e
d doc
u
mentation
.
commit
|
commitdiff
|
tree
2010-09-01
Ross
e
n Apo
s
tolov
Merge br
a
nch 'rele
a
se-4-5-patche
s
' of
g
it
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
R
ossen
Apostolov
Me
r
ge branch 'release-4-5-pa
t
ches
'
of git
.
grom
a
cs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen Apostolov
Merge branch 'release-4-5-pat
c
h
e
s' of git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen Apos
t
olov
OpenMM now accepts cu
t
-
off m
e
thod,
s
ince it's neede
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Rossen Apos
t
olov
New release 4
.
5-b
e
ta4
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
M
o
dified the OpenMM wrap
p
e
r
in
t
erface to sup
p
ort the
.
.
.
commit
|
commitdiff
|
tree
2010-08-26
Rosse
n
Apostolov
Added the g_pme_error t
o
ol from Florian Dommer
t
.
Thank
s
!
commit
|
commitdiff
|
tree
2010-08-26
Rosse
n
Apostolov
Fixed h
a
rdcoded Op
e
nMM lib
r
ary name
.
commit
|
commitdiff
|
tree
2010-08-26
Rossen Apostolov
R
e
moved the unnec
e
ss
a
ry ha
c
ks from some bo
o
lean statement
s
.
commit
|
commitdiff
|
tree
2010-08-25
Rossen Apostolov
Me
r
ge branch 'releas
e
-4-5-pa
t
ches'
commit
|
commitdiff
|
tree
next