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
Fixed bug in gmx disres indexing arrays.
2017-08-03
D
avid v
a
n der S
p
oel
Fixed bug in
g
mx disres
i
ndexing
arrays
.
commit
|
commitdiff
|
tree
2017-08-02
D
avid van der Spo
e
l
Worked around
m
is
s
ing OpenMP
i
m
p
l
e
mentati
o
n in orires
.
commit
|
commitdiff
|
tree
2017-07-28
Dav
i
d
van der Spoel
Added unit-test for orientatio
n
restraints output
.
commit
|
commitdiff
|
tree
2017-07-19
David van
de
r
Spoel
Removed un
n
ecessary stati
c
dec
l
arations
fo
r
comm
a
nd
.
.
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Fixed t
e
st
-
or
d
er
d
ependency in gmxpreprocess tests
.
commit
|
commitdiff
|
tree
2017-07-19
David van der Spoel
Fix n
o
n-re
p
roducability o
f
clust
s
iz
e
tests
.
commit
|
commitdiff
|
tree
2017-05-01
Da
v
id van de
r
Spoel
Xpm t
e
st for gmx cl
u
stsize
commit
|
commitdiff
|
tree
2017-03-12
David van der Spoel
Added tests for
gmx clustsize
.
commit
|
commitdiff
|
tree
2017-03-04
Davi
d
van der Sp
o
el
Removes ro
g
ue printing to x
v
g f
i
le in gmx
mind
i
st
commit
|
commitdiff
|
tree
2017-02-27
David van der Spoel
Fixes bug in gmx
s
olvate
w
ith -she
l
l that yielde
d
0
.
.
.
commit
|
commitdiff
|
tree
2017-02-03
Da
v
id van der Spoel
Fixe
s
SEGV in gmx order
.
commit
|
commitdiff
|
tree
2017-02-02
D
avid
va
n
der Spoel
O
nly
p
r
i
n
t a
l
l dangli
n
g atoms w
i
th grompp -v
commit
|
commitdiff
|
tree
2017-01-23
David
van der Spoel
Adde
d
reference for dihedral function in OPLS
.
commit
|
commitdiff
|
tree
2016-12-07
David van
der Spoel
C
ouple of
n
ew quotes
commit
|
commitdiff
|
tree
2016-11-18
David
v
an der Spoel
Added first te
s
ts of bonded f
o
rc
e
fu
n
ctions
.
commit
|
commitdiff
|
tree
2016-10-14
David van der Spoel
Fixes s
o
me
me
m
o
ry l
e
aks
a
ssociated
w
i
th
testing app
l
i
e
d
.
.
.
commit
|
commitdiff
|
tree
2016-10-07
David van der Spoel
Modul
a
rize el
e
ctric fi
e
ld handling
commit
|
commitdiff
|
tree
2016-09-27
David van
d
e
r Spoel
Fixed sc
r
ipt xpl
o
r2gmx
.
p
l
t
o work with GMXD
A
TA
commit
|
commitdiff
|
tree
2016-09-26
David va
n
der
S
po
e
l
Fixes issue with Releas
e
build in correl
a
tion
functi
o
ns
.
commit
|
commitdiff
|
tree
2016-09-20
D
avid
v
an der Spoe
l
M
a
de cor
r
elati
o
n f
u
n
c
t
io
n
routine use std::vector
commit
|
commitdiff
|
tree
2016-08-24
Da
v
id van der Spoel
Added docum
e
nta
t
i
on
for s
h
ell pot
e
ntials
.
commit
|
commitdiff
|
tree
2016-08-03
David van der
Spoel
T
hree new quotes
.
commit
|
commitdiff
|
tree
2016-07-29
David van d
e
r Spoel
Fixe
s
inc
o
r
re
c
t cha
r
ges
i
n O
P
LS/AA-L for HIS
D
and H
I
S
E
commit
|
commitdiff
|
tree
2016-07-08
David
v
a
n
d
er Spoel
Introduce fatal error for too f
e
w frames in
g
mx dos
.
commit
|
commitdiff
|
tree
2016-06-27
David van der Spoel
Made gmx dos
w
ork ag
a
in
.
commit
|
commitdiff
|
tree
2016-06-22
David van der Spoel
R
e
m
o
ved spurious r
_
ij in force for Morse
p
otent
i
al
.
.
.
commit
|
commitdiff
|
tree
2016-05-08
David van
d
er
S
po
e
l
M
o
dify l
m
fit library t
o
av
o
i
d
clas
h
es
with other ver
s
ions
.
commit
|
commitdiff
|
tree
2016-03-23
David
va
n
der Spoel
Removed srenew th
a
t
w
a
s ma
k
ing array
s
ma
l
ler incorrec
t
ly
.
commit
|
commitdiff
|
tree
2016-03-18
David van
der Sp
o
el
Fixed division by
z
ero in po
l
a
r
ize
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoel
Couple of
n
e
w quotes
commit
|
commitdiff
|
tree
2016-01-07
Da
v
id van der
Sp
o
el
M
a
d
e
normal mo
d
es w
o
rk with shells and vsites
commit
|
commitdiff
|
tree
2015-11-24
David van der Spoel
Fixes newly
intro
d
uced bu
g
in make_ndx
.
commit
|
commitdiff
|
tree
2015-11-23
Dav
i
d van der
Spoel
Moved dom
d
ec
structures o
u
t
of commrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
Da
v
id van de
r
Spoel
Cleanups in legacyheader/types/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
a
vid v
a
n
der Spoe
l
Merged legacyheaders/types/qmm
m
rec
.
h into
mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
a
v
id v
a
n d
e
r Sp
o
e
l
Merged gen
b
o
r
n
.
h from legacyheaders/types in
t
o m
d
lib
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der
Spoel
Moved leg
a
cyheaders/types/
g
roup
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
David v
a
n
der S
p
oel
Merged
le
g
ac
y
headers/ty
p
e
s/ns
.
h an
d
nbl
i
st
.
h to mdtypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid v
a
n
der Spoel
Combine enums
.
h and names*
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
de
r
Spoel
Merged legacyheaders
/
nrnb
.
h
and
t
ypes/nrnb
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David va
n
der Spoel
Mo
v
ed mdatom
.
h f
r
om legacy
h
eader/types to
m
dtypes
.
commit
|
commitdiff
|
tree
2015-11-20
Davi
d
van der Spoel
Moved leg
a
cyheaders/types
/
energy
.
h
to
mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
Da
v
id va
n
d
er Spoel
M
erged
l
eg
a
c
y
hea
d
ers/types
/
i
npu
t
rec
.
h into mdtype
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spoel
Merged legacyh
e
a
ders
/
types/state
.
h into mdtype
s
/state
.
h
commit
|
commitdiff
|
tree
2015-11-13
David van der Sp
o
el
Replaced
atom_
i
d by i
n
t
.
commit
|
commitdiff
|
tree
2015-11-13
David va
n
d
e
r
Spoel
Mo
v
ed genborn
.
h
t
o md
l
ib
commit
|
commitdiff
|
tree
2015-11-12
David va
n
der Spoel
Move
d
t
x
tdump
.
* to f
i
leio
.
commit
|
commitdiff
|
tree
2015-11-12
David van der Spoel
Moved
c
o
pyrite
.
*
to fileio from gmxli
b
a
nd legacyhe
a
ders
.
commit
|
commitdiff
|
tree
2015-11-11
D
avid van
d
e
r
Spoel
Moved inpu
t
rec
.
* f
r
om g
m
xlib and legacy
h
ea
d
ers to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
D
av
i
d van der Spoel
Re
m
oved legacyheaders/typedef
s
.
h
commit
|
commitdiff
|
tree
2015-11-03
D
a
vid van der Sp
o
el
Moved df_histor
y
u
t
i
l
ity
r
outine
s
from
t
y
p
e
d
efs to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
David
v
an
der Spoel
R
e
plac
e
d NOTSET from typed
e
fs
.
h by lo
c
al soluti
o
ns
.
commit
|
commitdiff
|
tree
2015-10-23
David van der Sp
o
el
Remo
v
e
d
energy
h
istory
co
d
e
fro
m
typed
e
fs to a separate
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David van der Sp
o
el
Moved
p
bc/c
u
t-of
f
related util
i
ties from typ
e
def
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
D
avi
d
van der Spoel
Fre
e
d memory in legacy
s
tatistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der Spoel
Removed simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van
der
S
poel
Removed sim
p
l
e
.
h from nb_kernel
_
sse4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
Dav
i
d
van
d
er Spo
e
l
Removed simple
.
h from nb_k
e
rnel_ss
e
2_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
v
id van der Spo
e
l
Remov
e
d simple
.
h from nb_kernel_c and nb_kernel_sparc64_hpc
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
va
n
der
S
poel
R
e
moved in
c
lude simp
l
e
.
h from nb_k
e
rnel_av
x
_1
2
8_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
v
i
d
v
a
n
d
er Spoel
Removed simpl
e
.
h f
r
o
m
n
b_ker
n
e
l_av
x
_256_XX
commit
|
commitdiff
|
tree
2015-10-02
David
v
an
d
er Spoel
Remov
e
d
o
u
tpu
t
_env_t
,
now
u
sing gmx_outpu
t
_e
n
v_t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
D
a
vi
d
v
a
n
der Spoel
Rem
o
ved types
/
nrnb
.
h from
t
y
p
edefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
David
van
d
er Spoel
Rem
o
ved
t
ypes/nb
l
ist
.
h an
d
t
y
p
e
s/nsgrid
.
h
from
t
ypedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
D
avid van der Spoel
Removed types/mdatom
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
Davi
d
van der Spoel
Removed types/inp
u
trec
.
h
f
r
om typedefs
.
h
and
re
l
eted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David
v
a
n
der
S
poel
Fixes bug i
n
the com
p
utation of
C
oefficient of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David van
d
er Spoel
Rem
o
ved types/
f
o
r
cerec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van d
e
r Spoel
Remo
v
ed inc
l
u
d
e
o
f types
/
if
u
nc
.
h
f
r
om typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n der Spoel
Remov
e
d
f
o
u
r incl
u
des from legac
y
headers/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van de
r
Spoel
Removed legacyheaders/
t
ypes/
c
ommrec_fwd
.
h
from
t
ypedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van
de
r
Spoel
Moved content from mdr
u
n
.
h
to separ
a
te he
a
de
r
s
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Remove
d
<
s
y
s/typ
e
s
.
h> and "types/constr
.
h" fr
o
m typedefs
commit
|
commitdiff
|
tree
2015-09-09
David
van
de
r
Spoel
Remo
v
e
d
f
i
le
i
o/trx
.
h f
r
om t
y
pedefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
Dav
i
d van
der
Spoel
Moved functions operatin
g
on forcere
c
to s
e
parate header
.
commit
|
commitdiff
|
tree
2015-08-28
David van der
Spo
e
l
Ad
d
ed
energy (edr) file
ty
p
e to
Opt
i
on
s
hea
d
e
rs
.
commit
|
commitdiff
|
tree
2015-08-28
Davi
d
v
a
n der Spoel
A
d
ded additional cons
t
ru
c
tor to
S
tr
i
n
g
S
t
r
e
am c
l
ass
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
David van der Spoe
l
Made o
u
tp
u
t fro
m
dumpi
n
g neightborlis
t
s
e
asier to read
.
commit
|
commitdiff
|
tree
2015-07-31
David van de
r
Spoel
Change initial paramete
r
s for testing expfit
.
commit
|
commitdiff
|
tree
2015-07-29
Da
v
i
d v
a
n der Spoel
Code for checking x
v
g f
i
l
e
s in te
s
tutils
.
commit
|
commitdiff
|
tree
2015-04-17
David van der
Spoel
Upd
a
te
d
exponential fitting to make it robust
.
commit
|
commitdiff
|
tree
2015-04-09
David van der
Spoel
Clarified
c
ommen
t
s for time-
d
e
p
endent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
David van der Spo
e
l
Fixed incorrect
o
utput of gb_algorith as sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
D
av
i
d van
der
Spoel
U
pdated
d
ocumentati
o
n
f
or electric fie
l
ds
.
commit
|
commitdiff
|
tree
2014-12-13
David
v
a
n der Spoel
F
o
u
r new q
u
otes from around the world
.
commit
|
commitdiff
|
tree
2014-11-28
D
a
v
id van der S
p
oel
Fix
e
s rece
n
tly intr
o
duced bug in gmx
ana
l
yze
.
commit
|
commitdiff
|
tree
2014-11-24
David van der
S
p
oel
Added warn
i
n
gs for ewald-
g
eom
e
try
and surface-eps
i
lon
commit
|
commitdiff
|
tree
2014-10-28
D
a
vid va
n
d
e
r
Sp
o
el
Even more
r
efreshing quotes
.
commit
|
commitdiff
|
tree
2014-10-14
D
a
vi
d
van
d
er Spoel
Reorganizing analy
s
is of
c
or
r
el
a
tion functions
.
commit
|
commitdiff
|
tree
2014-09-23
David van der Spoel
Fixes potential
bu
g
in n
e
ighborsearch
i
n
g
.
commit
|
commitdiff
|
tree
2014-09-17
David van der
S
p
o
el
Merge
re
l
eas
e
-
5
-0 into mast
e
r
commit
|
commitdiff
|
tree
2014-09-10
David van der Spoel
R
emove
.
t
pa,
.
tpb,
.
tpx,
.
t
rj files
.
Part of #15
0
0
.
commit
|
commitdiff
|
tree
2014-08-30
D
avid van der Spoel
Fixes
i
ssue wi
t
h vsi
t
en and verlet bu
f
fer
s
.
commit
|
commitdiff
|
tree
2014-07-05
Da
v
id van
der Spoel
Fixed i
n
c
onsistenc
y
in bloc
k
a handling
.
commit
|
commitdiff
|
tree
2014-06-29
D
a
vi
d
v
an der
Spoel
Fixes #
1
532,
S
EG
V
in g_curre
n
t
.
commit
|
commitdiff
|
tree
2014-06-25
D
a
v
id van der
S
poel
Added check
f
or
domain d
e
com
p
osi
t
io
n
and shells
.
commit
|
commitdiff
|
tree
2014-06-24
Davi
d
van d
e
r Spoel
Added
ch
e
ck in
g
ro
m
pp for she
l
ls and
i
np
u
t
rec is
s
ues
.
commit
|
commitdiff
|
tree
2014-06-22
David
v
an der Spoel
Im
p
lemented fatal error for
nstcalcener
g
y!=1 with
s
hells
.
commit
|
commitdiff
|
tree
2014-06-13
Dav
i
d van d
e
r Spoel
Fix m
e
mory-usage error in g_chi
commit
|
commitdiff
|
tree
2014-06-11
David
van
der S
p
oel
Fixes bu
g
w
h
ere -e and
-dt flags did
no
t
w
ork any
m
ore
.
commit
|
commitdiff
|
tree
next