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Moved genborn.h to mdlib
2015-09-25
Rosse
n
Apostolov
Convert
e
d
math
to C+
+
.
commit
|
commitdiff
|
tree
2015-09-18
Ros
s
en A
p
ostolov
Converted me
m
bed
.
c to C++
commit
|
commitdiff
|
tree
2015-09-12
Ro
s
s
en Apo
s
tol
o
v
Co
n
verted pb
c
utils to C++
commit
|
commitdiff
|
tree
2015-09-09
Rossen
Apos
t
olo
v
Conv
e
rted topology to C++
.
commit
|
commitdiff
|
tree
2015-09-07
Rossen Apostolov
Conve
r
ted
i
md mod
u
l
e t
o
C++
.
commit
|
commitdiff
|
tree
2015-09-04
Ro
s
sen Aposto
l
ov
Converted essentialdynamics mo
d
u
l
e
to C++
.
commit
|
commitdiff
|
tree
2015-09-04
Ros
s
e
n
Apostolov
Fixed
a ty
p
o in OpenCL cmake syst
e
m
commit
|
commitdiff
|
tree
2015-07-24
Rossen Ap
o
stolov
Converte
d
correlationfunt
c
ions
t
o
C++
.
commit
|
commitdiff
|
tree
2015-06-15
Rossen Apostolov
Building own
f
ft
w
n
o
w uses version 3
.
3
.
4
commit
|
commitdiff
|
tree
2015-06-02
Rossen Apostolov
Convert
e
d ran
d
om module to C++
.
commit
|
commitdiff
|
tree
2015-05-27
Rosse
n
Apostolov
Conv
e
rte
d
pulling c
o
de to
C
+
+
.
commit
|
commitdiff
|
tree
2015-05-12
R
o
s
sen Apostolov
A
dded a note ab
o
ut sc-coul being
a
uto tu
r
ned on
.
commit
|
commitdiff
|
tree
2014-09-26
R
o
ssen Apos
t
olov
Converted swap module to C
+
+
.
commit
|
commitdiff
|
tree
2014-09-09
Ro
s
sen A
p
osto
l
ov
Converted groupco
o
rd t
o
C++
.
commit
|
commitdiff
|
tree
2014-09-09
Rossen Apos
t
olo
v
Convert
e
d
f
ft files to C+
+
.
commit
|
commitdiff
|
tree
2014-06-29
R
o
ssen
A
postolov
Us
e
cosiste
n
t
s
tyle w
h
en re
f
erring to force fields
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Changed linking
order
to m
a
ke Extrae w
o
r
k
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
A
dded info
r
ma
t
io
n
a
b
out dihed
r
al re
s
traint
s
.
commit
|
commitdiff
|
tree
2014-06-27
Rossen Apostolov
Remove install_manifest
.
txt during make clean
.
commit
|
commitdiff
|
tree
2014-06-24
Rossen A
p
os
t
ol
o
v
Extend v
e
rsion
c
h
ecking/wa
r
nin
g
s for checkpoint
c
ontinuati
o
n
commit
|
commitdiff
|
tree
2014-06-23
R
o
s
s
en Apostolov
Added tip5p to th
e
list of
watermodels
i
n so
m
e FF
.
commit
|
commitdiff
|
tree
2014-06-22
Rossen Apostolov
More
c
lear message
for und
e
f
i
n
e
d pullgroups
.
commit
|
commitdiff
|
tree
2014-06-20
Ro
s
sen
Aposto
l
ov
Fixed typo
in oplsaa ASPH charges
.
commit
|
commitdiff
|
tree
2014-06-20
Ross
e
n
Apostolov
Remov
e
d un
u
sed pa
r
a
m
et
e
rs and cl
e
anup of
i
n
p
utrec
.
commit
|
commitdiff
|
tree
2014-06-19
R
ossen Apost
o
lov
Small typos in surface
t
e
nsion d
e
sc
r
iption
.
commit
|
commitdiff
|
tree
2014-06-18
Rosse
n
Ap
o
stol
o
v
A
dd
e
d referen
c
e
to cmap in pdb2gmx
.
commit
|
commitdiff
|
tree
2014-06-17
Rossen Apostolov
Small changes in appendix A
o
f t
h
e manual
.
commit
|
commitdiff
|
tree
2014-06-14
Ro
s
sen Aposto
l
ov
Adde
d
tip5pe water
model to oplsa
.
commit
|
commitdiff
|
tree
2014-06-12
Ross
e
n
A
postolov
Clean
u
p environment var
i
ables
.
commit
|
commitdiff
|
tree
2014-06-11
Ro
s
sen
Apostolov
Mapped HIS
1
to HSD in cha
r
mm27
.
commit
|
commitdiff
|
tree
2014-06-10
Rossen Apostolo
v
P
r
int i
n
higher
pre
c
i
s
i
o
n
repl_
e
x
t
i
mestep
.
commit
|
commitdiff
|
tree
2014-06-09
R
o
ssen Apostolov
Issu
e
a warning
f
o
r
u
s
ing gmx_rms
-
prev wit
h
l
arge
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
Rossen
A
postolov
Ins
t
all libraries in correct d
i
rectories on
multiarch
.
.
.
commit
|
commitdiff
|
tree
2014-06-09
R
oss
e
n Apostolov
Fixed ty
p
o in
d
e
s
cription of conve
r
sion factors
.
commit
|
commitdiff
|
tree
2014-06-04
Rosse
n
A
p
ostolov
U
pdated
C
-/N-ter
m
in
a
l partial charges in Amber03
.
ff
.
commit
|
commitdiff
|
tree
2014-05-24
Rossen
A
postolov
Simplified se
c
t
i
on "Po
r
t
i
ng"
.
commit
|
commitdiff
|
tree
2014-05-24
R
o
ssen Apos
t
olov
Allow trjcon
v
to keep som
e
b
o
x
d
i
mensions unchanged
.
commit
|
commitdiff
|
tree
2014-05-22
Ros
s
en Apostolov
Normal modes don't work
c
urrently with virtual site
s
.
.
.
commit
|
commitdiff
|
tree
2014-05-20
Ro
s
s
e
n Apostol
o
v
Adde
d
a note about
u
sing direct
i
on-periodic p
u
ll
i
ng
.
commit
|
commitdiff
|
tree
2014-05-20
R
o
ssen Apo
s
tolov
Added
a
not
e
about uns
u
pported V
e
rle
t
cuto
f
f + Buckingham
.
commit
|
commitdiff
|
tree
2014-03-31
R
ossen Apostolov
Added CMa
k
e sup
p
o
rt
for
Extrae
.
commit
|
commitdiff
|
tree
2014-03-17
Rossen
Ap
o
st
o
lov
Cleaned up endif/els
e
-s in CMakeLists
.
txt
an
d
*
.
cmake
.
.
.
commit
|
commitdiff
|
tree
2014-03-11
Rossen A
p
o
stol
o
v
Removed
.
itp fil
e
s fro
m
to
p
level
d
irectory
.
commit
|
commitdiff
|
tree
2014-03-06
Rossen Apostolov
Remo
v
ed the depre
c
ated gmx
.
f
f and gmx2
.
ff
.
commit
|
commitdiff
|
tree
2014-02-23
Rosse
n
A
p
ostolov
R
emoved depre
c
a
t
ed Encad FF
.
commit
|
commitdiff
|
tree
2014-02-20
Rossen Apostolo
v
Rename ffopen
an
d
ffcl
o
s
e
to g
m
x
_
ff
*
.
commit
|
commitdiff
|
tree
2014-01-30
Rossen Apostolov
Removed ions
.
i
tp f
r
om GMX/share/top dire
c
to
r
y
.
commit
|
commitdiff
|
tree
2014-01-28
Rossen Apostolov
B
ump own
fftw bui
l
d t
o
v
e
rsio
n
3
.
3
.
3
commit
|
commitdiff
|
tree
2014-01-21
Ro
s
sen Apostolov
F
i
xed wrong message when
b
uilding
own FFTW
.
commit
|
commitdiff
|
tree
2013-11-28
R
o
s
sen Ap
o
stolov
Updated to gmock-1
.
7
.
0
commit
|
commitdiff
|
tree
2011-11-25
R
o
ssen Apo
s
tolov
Added
s
upport
for su
b
mission to cdash serv
e
r
s
.
commit
|
commitdiff
|
tree
2011-09-27
Rosse
n
A
postolov
Merge "
R
emoved CMake warning for recent O
p
enMPI versions
.
.
.
commit
|
commitdiff
|
tree
2011-09-21
Ross
e
n Apostolov
U
p
dat
e
d
v
e
r
sion:
n
ow 4
.
6
commit
|
commitdiff
|
tree
2011-09-20
Rossen A
p
ostolov
New r
e
lea
s
e: 4
.
5
.
5
commit
|
commitdiff
|
tree
2011-09-19
Ross
e
n Apostolo
v
Merge "
R
e
solved ge
r
r
i
t issue ht
t
ps://gerrit
.
g
r
o
m
acs
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Apost
o
lov
Adde
d
sup
p
o
rt for g_dos, g_hydorde
r
and g_densorder
.
.
.
commit
|
commitdiff
|
tree
2011-09-19
Rossen Apost
o
lov
Fixed a bug in egbOBC an
d
dou
b
l
e prec
i
ssion
.
commit
|
commitdiff
|
tree
2011-09-16
Rossen Apost
o
lov
Merge "g_wh
a
m
:
fixed pullx
.
xvg reading iss
u
e with pu
l
l_geome
.
.
.
commit
|
commitdiff
|
tree
2011-09-13
Rossen Apostolov
Me
r
ge
"Added wa
r
ning line
.
" i
n
to
re
l
ease-4-5-patches
commit
|
commitdiff
|
tree
2011-09-13
Ross
e
n
A
p
o
stolov
Merge "Fixes for
C
M
ake finding FORTRAN
library names
.
.
.
commit
|
commitdiff
|
tree
2011-09-09
R
o
ssen
Apostolo
v
Added support for cust
o
m external BL
A
S/LAPACK
l
ibrari
e
s
.
commit
|
commitdiff
|
tree
2011-05-18
Ro
s
sen Apostolov
Fixed g_tcaf citation
i
n html docs
commit
|
commitdiff
|
tree
2011-03-21
Ros
s
en Apostolov
Ne
w
main
t
enance release:
4
.
5
.
4
commit
|
commitdiff
|
tree
2011-03-21
Rosse
n
Apostolo
v
Fix
e
d more real
/
double
issues in
g
mx_densi
t
y
commit
|
commitdiff
|
tree
2011-03-21
Rossen Aposto
l
ov
Removed d
u
plicated EXTR
A
_
D
IST entry in src/tools/Make
f
iles
.
am
commit
|
commitdiff
|
tree
2011-03-21
R
osse
n
Ap
o
stolov
Added back Te
m
p
l
ate
.
mak
.
commit
|
commitdiff
|
tree
2011-03-21
R
ossen Apostol
o
v
R
em
o
ve
d
so
m
e template files
f
r
om installation
.
commit
|
commitdiff
|
tree
2011-03-14
R
o
s
s
en
A
postolov
g_options source file
s
are now properly packaged
commit
|
commitdiff
|
tree
2010-12-16
Ross
e
n Apostolov
A
nother
t
est commit
commit
|
commitdiff
|
tree
2010-12-15
Ross
e
n Apostolov
Test com
m
it
commit
|
commitdiff
|
tree
2010-11-09
Rossen
Ap
o
stolov
New mai
n
tanance release: 4
.
5
.
3
commit
|
commitdiff
|
tree
2010-11-08
Rossen A
p
ostolo
v
Re
v
erting
b
ack GMX_DLOPEN to
d
efault ON
commit
|
commitdiff
|
tree
2010-11-08
R
o
s
s
en Apostolov
D
isable GMX_DLOP
E
N by default
.
commit
|
commitdiff
|
tree
2010-11-08
Rossen Apo
s
tolo
v
Added suppor
t
for Altivec kernels on POWERPC
.
commit
|
commitdiff
|
tree
2010-10-30
R
o
ssen Apostolo
v
A
d
ded back the "-d
e
v" suf
f
ixes to the version strin
g
s
.
commit
|
commitdiff
|
tree
2010-10-30
Rossen Apostolo
v
New bugfix release: 4
.
5
.
2
commit
|
commitdiff
|
tree
2010-10-30
Ros
s
en Apost
o
lov
F
or MPI build
s
, CMake will first try t
o
com
p
ile a sample
.
.
.
commit
|
commitdiff
|
tree
2010-10-29
Rossen Apostolov
adde
d
g_
k
inetics to th
e
C
M
a
ke build scripts
commit
|
commitdiff
|
tree
2010-09-25
Rossen Apostolov
Reverted changes to
md_o
p
en
m
m
.
c, get
ri
d
o
f
'nan' in
.
.
.
commit
|
commitdiff
|
tree
2010-09-25
Rossen Apostolov
mdrun-g
p
u now
doesn't
o
utput
i
ndiv
i
dual
e
n
e
rgy t
e
rm
.
.
.
commit
|
commitdiff
|
tree
2010-09-21
Rossen
Ap
o
sto
l
o
v
Fixed
m
issin
g
i
n
stallation of the o
p
enm
m
_api_wrap
p
er
.
.
.
commit
|
commitdiff
|
tree
2010-09-20
Rossen Ap
o
s
t
o
lov
Adde
d
do_multiprot in src/contrib
,
thanks t
o
Ran Fried
m
an
commit
|
commitdiff
|
tree
2010-09-13
Rossen Apostolov
Added dependen
c
ies for openmm_api_wrap
p
er
commit
|
commitdiff
|
tree
2010-09-13
Rossen Apostolov
Added library dep
e
ndency for gmx_gpu_utils
commit
|
commitdiff
|
tree
2010-09-07
Rossen Apostolov
M
e
rge branch 'release-4-5-patches
'
commit
|
commitdiff
|
tree
2010-09-06
Rosse
n
Apostolov
Added
a
note
t
hat running in do
u
ble precis
i
o
n
is slower
.
commit
|
commitdiff
|
tree
2010-09-06
Rossen Apostolov
A lot of
C
Mak
e
options a
r
e
n
ow marke
d
as ad
v
a
n
ced sinc
e
.
.
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apos
t
olov
Another missing
CMake f
i
le
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apostolov
Merge
b
ranc
h
'rel
e
ase-4-5-patc
h
es'
commit
|
commitdiff
|
tree
2010-09-02
Rossen A
p
ostolov
Updated the v
e
rsi
o
n
n
u
mbers
to 4
.
5
.
1
.
commit
|
commitdiff
|
tree
2010-09-02
Rossen Apostolov
Added for distr
i
bution miss
i
ng CMa
k
e
specific files
.
commit
|
commitdiff
|
tree
2010-09-01
Ro
s
sen Apostolov
N
e
w release: 4
.
5 (final)
.
Y
ay
!
!!
commit
|
commitdiff
|
tree
2010-09-01
R
o
ssen Aposto
l
ov
Adde
d
g_rmsdist and g_rotm
a
t to the
C
M
ake bu
i
ld system
commit
|
commitdiff
|
tree
2010-09-01
Rosse
n
A
postolov
Small update of the GPU rela
t
ed d
o
c
u
mentat
i
on
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Apostolov
Sma
l
l up
d
at
e
o
f
the GPU related do
c
umentation
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen
A
p
ostolo
v
Merge b
r
an
c
h 'release
-
4-5-patches' of git
.
groma
c
s
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-09-01
Rossen Ap
o
stolov
Merge branch
'relea
s
e-4-5-patches' o
f
git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen
A
postolov
Merge branch
'
release-4-
5
-pat
c
hes
'
o
f git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-31
Rossen A
p
o
stolov
Op
e
nMM now ac
c
epts cut-off meth
o
d, since it
'
s nee
d
ed
.
.
.
commit
|
commitdiff
|
tree
2010-08-27
Rossen Apostolov
New rel
e
ase 4
.
5-bet
a
4
commit
|
commitdiff
|
tree
next