repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Removed simple.h from nb_kernel_sse4_1_XX
2015-10-02
D
avid
v
an d
e
r Spoel
R
emoved
s
imple
.
h from nb_kern
e
l_sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
D
avi
d
van der Spoe
l
Removed simple
.
h
from nb_k
e
rnel
_
ss
e
2_XX
commit
|
commitdiff
|
tree
2015-10-02
David van
der S
p
oel
Re
m
ov
e
d s
i
mple
.
h
from
n
b_kernel_c
a
nd
n
b_kernel_s
p
arc
6
4_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d van der S
p
o
el
Removed include simpl
e
.
h
from nb_kernel_
a
v
x_128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David van de
r
Spoel
Re
m
o
ved simple
.
h
f
r
om nb_kernel_
a
vx_256_X
X
commit
|
commitdiff
|
tree
2015-10-02
David
van der Spoe
l
Re
m
oved
o
u
tput_e
n
v_t,
now us
i
ng gmx
_
output_e
n
v_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David van d
e
r
S
poel
Removed
typ
e
s/nrn
b
.
h f
r
om typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David van der Spoel
Remov
e
d
t
ypes/nblist
.
h and types/n
s
grid
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van der Sp
o
el
Remov
e
d typ
e
s/mdat
o
m
.
h from type
d
efs
.
h
commit
|
commitdiff
|
tree
2015-09-29
Dav
i
d van der Spoel
R
emoved types/inputrec
.
h fro
m
t
y
pedefs
.
h
a
nd
r
e
l
e
ted
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van
d
er Spoel
R
e
moved types/forcerec
.
h from typ
e
de
f
s
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van der Spo
e
l
Remo
v
e
d
include of types/
i
fu
n
c
.
h
f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
Da
v
id va
n
der Spoel
Re
m
oved fou
r
includes from leg
a
cyheaders/typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David va
n
der Spoel
Removed legacyheaders/types/commrec_
f
w
d
.
h from ty
p
edef
.
h
commit
|
commitdiff
|
tree
2015-09-10
D
a
vid van der Spoel
M
oved content from mdrun
.
h
to
sep
a
rat
e
h
eaders
.
commit
|
commitdiff
|
tree
2015-09-10
David van
d
er Spoel
Rem
o
ved <sys/types
.
h
>
a
nd "ty
p
es/constr
.
h" fr
o
m typedefs
commit
|
commitdiff
|
tree
2015-09-09
David v
a
n
der Spoel
Remo
v
ed fi
l
eio/t
r
x
.
h f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van de
r
Sp
o
el
Move
d
fun
c
tions operating on forcerec
to sepa
r
a
te
header
.
commit
|
commitdiff
|
tree
2015-08-28
D
a
vid van
d
er Sp
o
el
Added energy (edr) file type to Op
t
ions headers
.
commit
|
commitdiff
|
tree
2015-08-28
David van der Spoel
Added additional con
s
tru
c
tor to StringStream class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David
v
a
n der
Spoel
Made output from dumping neight
b
orlist
s
easier to read
.
commit
|
commitdiff
|
tree
2015-07-31
David v
a
n der
Spo
e
l
Chang
e
initial parameters for testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
David
van der
S
p
oel
Code for checki
n
g xvg fil
e
s in
testutils
.
commit
|
commitdiff
|
tree
2015-04-17
David
v
an der Spoel
Updated exponenti
a
l fitting to make
it robust
.
commit
|
commitdiff
|
tree
2015-04-09
Davi
d
van der Spoel
Clar
i
fied comments for time-depe
n
dent electric fiel
d
s
.
commit
|
commitdiff
|
tree
2015-04-08
David va
n
der
Spoel
Fixed incorrect output of gb_a
l
gor
i
t
h
a
s sa_algorith
m
.
commit
|
commitdiff
|
tree
2015-03-02
David van de
r
Spoel
Updated do
c
umentation for
e
l
ectric fields
.
commit
|
commitdiff
|
tree
2014-12-13
David van d
e
r Sp
o
el
F
our
n
ew qu
o
tes from around the worl
d
.
commit
|
commitdiff
|
tree
2014-11-28
David van der
S
po
e
l
F
ixes
rec
e
ntl
y
i
ntr
o
duced b
u
g i
n
gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David van der Spoel
Added
warnings for ew
a
ld-geometry
a
nd surf
a
ce-ep
s
ilon
commit
|
commitdiff
|
tree
2014-10-28
David van
d
er
S
p
o
e
l
Even more ref
r
eshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
David
van der Sp
o
e
l
Reorganizing analysis of c
o
rrelation func
t
ions
.
commit
|
commitdiff
|
tree
2014-09-23
David v
a
n
de
r
Spoel
F
i
xes potent
i
al
bug in neighb
o
r
s
earchi
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
Davi
d
van der Spo
e
l
Merge release-5-0 into master
commit
|
commitdiff
|
tree
2014-09-10
Da
v
id van der
S
poel
R
e
move
.
tpa,
.
tpb,
.
tpx,
.
trj files
.
Part
o
f #1500
.
commit
|
commitdiff
|
tree
2014-08-30
Dav
i
d van
der Spoel
Fixes is
s
u
e with vsite
n
a
n
d verlet
buffers
.
commit
|
commitdiff
|
tree
2014-07-05
Da
v
i
d van der Sp
o
el
F
i
x
e
d inconsi
s
tency in blocka handli
n
g
.
commit
|
commitdiff
|
tree
2014-06-29
David
van
d
er Spo
e
l
Fixes #1532, SEGV in g_c
u
rrent
.
commit
|
commitdiff
|
tree
2014-06-25
D
a
vid v
a
n der Spoel
Ad
d
e
d
check for do
m
ain decomp
o
sition and
shells
.
commit
|
commitdiff
|
tree
2014-06-24
David
van
d
er Spoel
Added chec
k
in gromp
p
f
o
r shells a
n
d
i
nputrec
i
ssu
e
s
.
commit
|
commitdiff
|
tree
2014-06-22
Da
v
id
van der Spoel
Impl
e
mented fa
t
al erro
r
f
o
r
n
stc
a
lcenergy!=
1
wi
t
h
shells
.
commit
|
commitdiff
|
tree
2014-06-13
David
van der
S
poel
Fix mem
o
r
y
-
u
sage error
in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David van der Spoel
Fix
e
s bug whe
r
e -e and -dt flags
d
id not wo
r
k anymore
.
commit
|
commitdiff
|
tree
2014-06-07
David van der Spoel
Merge "
M
erge releas
e
-
5
-0 into m
a
ster"
commit
|
commitdiff
|
tree
2014-06-07
D
a
v
id van der Spoe
l
Merge rele
a
se-5-0 in
t
o mas
t
er
commit
|
commitdiff
|
tree
2014-06-02
D
avi
d
va
n
d
e
r
S
poel
Fixed wrong journal
r
eference in manual
commit
|
commitdiff
|
tree
2014-05-31
D
a
vid
v
an der Spoel
Permit
trjconv to read and
write vel
o
cities with TNG
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
David van der Spoel
Fix
e
s a complicate
d
b
u
g
i
n g
_
anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
David
v
an der Spo
e
l
A
dded c
m
ake pro
f
i
l
ing supp
o
rt
commit
|
commitdiff
|
tree
2014-04-02
David van der Sp
o
el
R
e
m
oved po
s
sibility of compiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
Dav
i
d
v
an der Spoe
l
Fixed c
o
mpilation issue in
fgrid
.
cpp
d
ue
to in
t
/en
u
m
commit
|
commitdiff
|
tree
2014-03-06
David
v
an der Spoel
Six new quo
t
e
s from classic literatur
e
.
commit
|
commitdiff
|
tree
2014-02-11
David van der Spoel
Fi
x
ed another vmdio issu
e
.
commit
|
commitdiff
|
tree
2014-02-10
David va
n
der Spoel
M
oved conditi
o
n
al
c
make code for vmdio
.
commit
|
commitdiff
|
tree
2014-01-28
Dav
i
d van
der Spoel
Moved random nu
m
ber gen
e
rator code to
s
eparate di
r
.
commit
|
commitdiff
|
tree
2014-01-18
David
v
an de
r
Spoel
T
his
p
atch moves th
e
statistics library to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
David van der Spoel
T
h
i
s
patch m
o
ves prepro
c
ess
i
n
g
headers to
gmxprepr
o
cess
commit
|
commitdiff
|
tree
2014-01-15
David
van der Spoel
This
p
atch moves the nrama
.
[ch] to t
h
e
g
mxan
a
dir
.
commit
|
commitdiff
|
tree
2014-01-13
David van der Spo
e
l
Cleaned up
l
ist of GROMACS
a
u
t
hors
commit
|
commitdiff
|
tree
2014-01-09
D
a
vid
v
an der Spoel
Fixed pre
c
i
sion in thermal expansion coefficien
t
calc
.
commit
|
commitdiff
|
tree
2013-12-23
David van
d
e
r S
p
oel
Fixed compilatio
n
issue due to gcc4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David
v
an der Spoel
More Nobe
l
quote
s
and others
commit
|
commitdiff
|
tree
2013-11-07
David van der Spoel
1
2
new quotes
commit
|
commitdiff
|
tree
2013-09-30
D
a
vid van der Spoel
Change
n
a
m
e
of gmxdump
to dump and gmxcheck to
check
commit
|
commitdiff
|
tree
2013-09-29
Da
v
id van der Sp
o
e
l
F
i
xes
bug in pr
o
cessing virtual_site
s
n in grompp
.
commit
|
commitdiff
|
tree
2013-09-26
D
avid
v
an der Spoel
Made MW of the Vsite parti
c
l
e t
y
pe
.
commit
|
commitdiff
|
tree
2013-09-21
Da
v
id van der Spoel
Moved ngmx
t
o C++, renamed it to view
.
commit
|
commitdiff
|
tree
2013-08-30
David van der Spoel
U
p
dated
g_clus
t
er
commit
|
commitdiff
|
tree
2013-07-24
Davi
d
van der S
p
oel
Fixes
#
1312 uninitialized er
r
or in g_enema
t
.
commit
|
commitdiff
|
tree
2013-07-17
D
avid van der Spoel
Added cita
t
ion to free volum
e
paper
.
commit
|
commitdiff
|
tree
2013-06-14
D
avid van der
Spoel
New analysis tool to compute the fr
e
e v
o
l
u
me and tot
a
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
D
a
vid
van der Spoel
F
i
xes #1194
error reading 4
.
5
.
5 tpr files with dihr
e
s
commit
|
commitdiff
|
tree
2013-05-16
Da
v
id v
a
n der S
p
oel
Fi
x
ed tw
o
compilation iss
u
es
.
commit
|
commitdiff
|
tree
2013-05-02
D
a
vid
van
der Spoel
Fixes #1238 g_hydorder does n
o
t
call set_p
b
c
.
commit
|
commitdiff
|
tree
2013-05-01
David van d
e
r Spoel
Mer
g
e "Upd
a
ted source for V
a
n der Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David v
a
n
der Spoel
U
p
dated
s
ou
r
ce for Van d
e
r Waals r
a
dii
.
commit
|
commitdiff
|
tree
2013-04-16
Dav
i
d van der Spoel
M
e
rge "corr
e
c
t
ed grom
p
p
rv
d
w charge-group radii
c
heck
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
D
avid van der Sp
o
el
M
erge "
a
dded mdr
u
n
c
heck for Ver
l
et+perturbed
a
toms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
David van der Spoel
M
e
rge "Ad
d
histog
r
am o
u
tput
for 'gmx gangl
e
'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David
van der
S
po
e
l
Fixes #1183 PBC bug in g_
m
i
ndist
commit
|
commitdiff
|
tree
2013-02-15
David van d
e
r Spoel
Merge "F
i
xed an initial
i
zat
i
on issue
in
gm
x
_
d
i
poles
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
David
van der Spo
e
l
Plain tex
t
q
u
otes
.
commit
|
commitdiff
|
tree
2013-01-14
David van
der
S
p
oel
Me
r
ge
"Fixing trjc
o
nv -sub" int
o
release-4-5-patches
commit
|
commitdiff
|
tree
2013-01-14
D
avid va
n
d
e
r Spoel
Mer
g
e
"
Notin
g
t
hat and why gmxdump -s -sys
i
s broken
.
.
.
commit
|
commitdiff
|
tree
2013-01-11
David van
der Spoel
Fixes #994 confusion in atomprop
.
commit
|
commitdiff
|
tree
2013-01-07
Dav
i
d
van der Spoel
Merge "Removed reference to nonexistent f
i
le in g_
h
elix
.
.
.
commit
|
commitdiff
|
tree
2012-11-27
D
a
vi
d
v
an der Spoel
M
e
rge "Merge release-4-
5
-patc
h
e
s into rele
a
se-4-6"
.
.
.
commit
|
commitdiff
|
tree
2012-11-26
D
a
vid van d
e
r
S
poel
Fixes #1035
N
aN in g_cluste
r
output
.
commit
|
commitdiff
|
tree
2012-11-20
David van der Spoel
Fixe
s
bug in g_hbon
d
that m
a
kes i
t
pro
d
uce fatal
e
rro
r
.
commit
|
commitdiff
|
tree
2012-11-17
David van der Spoel
Merge "Adde
d
gro
m
pp
w
a
rning" into
release-4-
6
commit
|
commitdiff
|
tree
2012-11-17
Davi
d
va
n
der Spoel
Merge "Remove rest of th
e
xml support" into re
l
ease-
4
-6
commit
|
commitdiff
|
tree
2012-11-16
David va
n
der Spoel
Mer
g
e "R
e
moves unu
s
ed fil
e
s" int
o
r
elea
s
e
-
4
-
6
commit
|
commitdiff
|
tree
2012-11-12
Davi
d
v
a
n
der Spoel
F
i
xes #1020 op
t
ions in g_
e
ne
m
a
t
commit
|
commitdiff
|
tree
2012-10-26
D
a
v
i
d van der Spoel
M
e
rge "Fixed P
u
lp Fiction quote" into rele
a
se-4-5
-
pa
t
ches
commit
|
commitdiff
|
tree
2012-10-21
David van der S
p
o
el
F
i
x
ed B
u
g
#593
a
bout memory
h
ole in
t
r
jc
a
t
.
commit
|
commitdiff
|
tree
2012-10-13
Da
v
id van de
r
Spoel
M
e
rge "Fixing iss
u
e
s
with replica exchange
"
int
o
release-4-
6
commit
|
commitdiff
|
tree
2012-10-12
David van der Spoel
Me
r
ge "[
t
ools
]
g_san
s
- add
t
rajectory avereging"
commit
|
commitdiff
|
tree
2012-10-04
David
van der Spoe
l
Set re
t
urn value
to FALSE (0) in estimate
_
dt in
l
ibxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-15
David van
de
r
Spoel
Merge "Ada
p
ted NMR r
e
la
t
ed data to ne
w
pdb fo
r
mat
.
.
.
.
commit
|
commitdiff
|
tree
2012-09-07
David van der Spoel
Adapted
N
MR rela
t
e
d
data
t
o
n
ew pdb format
.
commit
|
commitdiff
|
tree
next