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Added NHE as an Amber aminoacid residue type
2010-08-08
Erik
Lin
d
ahl
Ad
d
ed NHE
as an A
m
ber aminoacid residu
e
type
commit
|
commitdiff
|
tree
2010-08-08
Er
i
k Lindahl
Copied
C
K-CB-N
*
-CT Amber
imp
r
oper to also lis
t
CK-CB
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
Erik Li
n
dahl
Merge branch 'rel
e
ase
-
4-5-patches' of git
.
gromacs
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2010-08-06
E
rik Lindahl
Fixed incorrect
#
endif
-
>
#else that caused the C all
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindahl
Merge branch '
r
elease-4-5-patches' of
git
.
gromacs
.
o
r
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindahl
Fixed a bug in index
g
enera
t
i
o
n fo
r
non-a
d
jacent prote
i
n
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik
L
i
ndah
l
Fixed non
e
x
istent
return ty
p
e on gmx_mm_sin
c
os_pd
commit
|
commitdiff
|
tree
2010-08-04
Erik Lind
a
hl
A
d
d
ed out int-extracti
o
n
macro t
o
dou
b
l
e
precis
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Erik Lindah
l
A
dd
e
d do
u
ble precision SSE
2
transcendental func
t
ions
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
Eri
k
Lin
d
a
hl
Fi
x
ed
accur
a
c
y
issues in gmx_m
m
_log_ps(),
and adde
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
Erik Li
n
dahl
Merg
e
branch
'
release-4-5-pa
t
ches' of git
.
g
r
omacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
Erik
L
indahl
M
odified TER
r
ecord writing beha
v
iour (only ad
d
afte
r
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
Erik Lindahl
M
e
rge bra
n
ch '
r
e
l
e
a
se-4-5
-
patches'
of git
.
gromacs
.
org
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
Erik
Linda
h
l
Fixed build issue f
o
r t
e
mplate program in double precision
commit
|
commitdiff
|
tree
2010-08-02
Erik Li
n
dahl
R
e
m
oved unused v
a
r
i
able that caused a wa
r
ni
n
g
commit
|
commitdiff
|
tree
2010-08-02
Erik Lindahl
Tempora
r
ily
disabled
double prec
i
sion SSE
2
gen
e
raliz
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-08-02
E
r
ik Lind
a
hl
Fixed err
o
r in (unu
s
ed)
S
S
E2 double
p
recision inline
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Er
i
k Lin
d
ahl
Modified index processing to r
e
instate residu
e
-spli
t
ti
n
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
Erik L
i
nd
a
hl
Add
e
d
i
on class
e
s
to residue
t
ypes
.
dat
commit
|
commitdiff
|
tree
2010-07-30
E
rik Li
n
dahl
Merge b
r
anc
h
'master' of
git
.
groma
c
s
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Repla
c
ed no
n
-thre
a
d-safe c
a
lls
to ctime() with our
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Added por
t
able gmx_c
t
ime_r()
t
o enable replace
m
ent
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik L
i
ndah
l
Merge
b
ranc
h
'mas
t
er' of git
.
gromacs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2010-07-30
E
r
ik Lindahl
Re
p
laced localti
m
e with loc
a
l
time_r() on
u
nix and lo
c
altime_
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Er
i
k
L
indahl
M
e
rge
b
r
anch 'master'
of gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-30
Erik Lindahl
Replaced r
e
addir(
)
with readdir_r() t
o
avoid future
.
.
.
commit
|
commitdiff
|
tree
2010-07-30
Erik Li
n
dahl
M
erge
branc
h
'
maste
r
' of g
i
t
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-30
E
ri
k
L
i
nda
h
l
Po
r
ted x86-64 sing
l
e prec
i
s
i
on SSE2 al
l
-vs-all
patch
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Er
i
k Linda
h
l
Commented o
u
t calls to
double pr
e
c
.
S
SE2 a
l
l
-
v
s-all
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
E
r
ik Lind
a
hl
Worked around cro
s
s-inclusion
p
roblem b
e
tw
e
en
grom
p
p
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik
Lindahl
Removed depr
e
cated ns
b
.
h header
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindahl
Me
r
g
e
branch 'mast
e
r' of g
i
t
.
g
romacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindahl
Changed index gro
u
p a
n
alysis to only create water_an
d
_ions
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik
Lin
d
ahl
M
e
rge branch
'
master' of git
.
g
r
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
E
r
ik L
i
ndahl
Added res
i
duedefiniti
o
ns fo
r
wa
t
e
r
,
and intr
o
duc
e
d
.
.
.
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindahl
Re
v
erted i
n
c
o
r
r
ect Makefi
l
e edit e
a
rlier to
d
ay
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindah
l
Merge branch 'ma
s
ter' o
f
g
i
t
.
gromacs
.
or
g
:
gromacs
commit
|
commitdiff
|
tree
2010-07-29
Erik Lindahl
Improved cha
i
n separation detection for pd
b
2
g
mx,
a
nd
.
.
.
commit
|
commitdiff
|
tree
2010-07-27
Er
i
k Lin
d
ahl
M
er
g
e bra
n
c
h
'maste
r
'
o
f
git
.
g
r
o
macs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-27
Erik Linda
h
l
Added miss
i
ng double prec
.
S
S
E2 header
file
commit
|
commitdiff
|
tree
2010-07-27
Erik Lin
d
ah
l
T
emporarily disabled a new pdb2gmx optio
n
commit
|
commitdiff
|
tree
2010-07-27
Erik L
i
ndahl
Modi
f
ie
d
PDB io
code to merely
s
t
o
r
e the chain _identifier_
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
r
ik Lindahl
A
dded lots of missing cmakedefines to config
.
h
.
c
m
a
kein
commit
|
commitdiff
|
tree
2010-07-26
Er
i
k Lind
a
hl
Added lots of header cmakedefines to config
.
h
.
c
m
akei
n
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
r
ik
Lindah
l
Merge branch 'm
a
ster' of git
.
groma
c
s
.
o
r
g:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-07-26
E
r
ik Lindahl
Ad
d
ed
N
ME to
t
he list
of
am
i
no acid na
m
es
commit
|
commitdiff
|
tree
2010-07-26
E
r
ik
L
ind
a
hl
pdb2gmx no
w
applies term
i
n
i to the fir
s
t
/
l
ast re
s
idues
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
rik Lindahl
Added gbsa
.
itp to Make
f
ile
.
am in
a
l
l
a
mbe
r
f
o
r
ce fie
l
d
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Erik Lind
a
h
l
Changed to non-p
r
ef
i
xed default RNA residue names in
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Erik L
i
n
d
ahl
Merge branch 'ma
s
t
er' of git
.
gromacs
.
org:gro
m
ac
s
commit
|
commitdiff
|
tree
2010-07-26
Er
i
k
L
indahl
Changed to
n
on-prefixed default RN
A
residue name
s
in
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
E
ri
k
L
inda
h
l
Merge branch '
m
ast
e
r' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-26
Erik Lindahl
Added
f
iles in preparation of do
u
ble
-
precision AllvsAll
.
.
.
commit
|
commitdiff
|
tree
2010-07-26
Erik L
i
n
dahl
A
d
ded g
b
sa
p
a
rameters to Amber forc
e
f
i
elds
commit
|
commitdiff
|
tree
2010-07-25
Eri
k
Lindahl
Resolved merge co
n
f
l
ict
commit
|
commitdiff
|
tree
2010-07-25
E
r
ik Lind
a
hl
Fixed bug for small systems in all-
v
s-all kern
e
ls,
.
.
.
commit
|
commitdiff
|
tree
2010-07-25
Erik
L
indahl
Ad
d
ed DNA/R
N
A r
e
sid
u
e translation tables for char
m
m
2
7
commit
|
commitdiff
|
tree
2010-07-25
Erik Lin
d
ahl
Enforce r
u
le about
m
atchi
n
g rtp and tdb names to non
.
.
.
commit
|
commitdiff
|
tree
2010-07-25
E
rik
L
indahl
Added autoconf an
d
cmake checks to
make
t
he restrict
.
.
.
commit
|
commitdiff
|
tree
2010-07-25
Erik Lindahl
Added
a POSIX/Windows porta
b
le way to scan directories
.
.
.
commit
|
commitdiff
|
tree
2010-07-24
Erik
Lindahl
Second b
a
tch of file modifications to enable Amber
.
.
.
commit
|
commitdiff
|
tree
2010-07-24
Erik Lind
a
hl
p
d
b2gmx changes t
o
s
u
pport p
r
otein/D
N
A/RNA mixtur
e
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-23
Erik Lindahl
Remove proper
torsion
s
with zer
o
force constant at
.
.
.
commit
|
commitdiff
|
tree
2010-07-23
Er
i
k
L
indahl
Re
m
ov
e
d scra
t
ch file
s
from
a
m
ber99
commit
|
commitdiff
|
tree
2010-07-21
Eri
k
L
indahl
Fixed bugs t
h
at caused type-4 i
m
propers
(s
a
me form
.
.
.
commit
|
commitdiff
|
tree
2010-07-21
Erik Lindahl
Changes
t
o enabl
e
Amber99
commit
|
commitdiff
|
tree
2010-06-23
Erik Lindahl
Adde
d
gcc41
chec
k
commit
|
commitdiff
|
tree
2009-12-16
Erik Linda
h
l
M
a
n
u
al applicatio
n
of p
a
tc
h
5c076c352b4c8a4
3
b52
a
b
441691
9
32ef
.
.
.
commit
|
commitdiff
|
tree
2009-12-16
Erik Lin
d
ahl
Merge branch 'release-4-0-patch
e
s' o
f
git
.
gromac
s
.
o
rg
.
.
.
commit
|
commitdiff
|
tree
2009-12-16
E
r
i
k Li
n
dahl
Remo
v
ed default n
i
ce-1
9
behav
i
or from mdrun even on
.
.
.
commit
|
commitdiff
|
tree
2009-12-12
Er
i
k Lind
a
hl
Replaced
a
c
os-b
a
sed method for calculati
n
g ang
l
es
b
e
t
ween
.
.
.
commit
|
commitdiff
|
tree
2009-12-11
Erik L
i
ndahl
Fixed signed/
u
n
s
igned
c
ompa
r
ison
m
ismatc
h
in scanner
.
.
.
commit
|
commitdiff
|
tree
2009-12-11
Er
i
k Lindahl
Merge branch
'
m
as
t
er' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-11
Eri
k
L
indahl
Fixed errors in
vmdio
.
c when co
m
piled with MSVC8, 64bi
t
commit
|
commitdiff
|
tree
2009-12-06
Erik L
i
ndah
l
V
er
s
ion bu
m
p to 4
.
0
.
7
commit
|
commitdiff
|
tree
2009-12-06
Er
i
k Li
n
dahl
Added check for
3
dnow that w
a
s r
e
moved when merging
.
.
.
commit
|
commitdiff
|
tree
2009-12-06
Erik
L
i
ndahl
Merge branch
'release-4-0-patches' of git
.
gro
m
acs
.
org
.
.
.
commit
|
commitdiff
|
tree
2009-12-06
Erik Linda
h
l
Fixes (apple
64b
i
t, c
h
armm
remov
a
l) to get gromacs
.
.
.
commit
|
commitdiff
|
tree
2009-12-06
Eri
k
L
i
n
da
h
l
Added auto-det
e
ction for 64bit
s
uppo
r
t on
m
acs
commit
|
commitdiff
|
tree
2009-12-04
E
r
i
k
Lindahl
t
y
po in name fo
r
gmx_mm_castsi1
2
8_ps()
commit
|
commitdiff
|
tree
2009-12-04
Erik Lindahl
Fixe
d
gromacs w
r
ap
p
er fot _mm_castsi
1
28_ps int
r
i
n
s
ic
.
.
.
commit
|
commitdiff
|
tree
2009-12-03
Erik Lindahl
Committed a
l
l-
a
ngle-constraint fix
f
ro
m
Peter Eastman
.
.
.
commit
|
commitdiff
|
tree
2009-12-03
Erik Lindahl
Committed all-
a
ngle-constrain
t
f
ix from
Peter Eastman
.
.
.
commit
|
commitdiff
|
tree
2009-12-03
Eri
k
L
indahl
En
a
bled separ
a
te PME nodes
(
threads) w
i
t
h
t
h
read-mpi
.
.
.
commit
|
commitdiff
|
tree
2009-12-02
Erik Lind
a
h
l
Merge b
r
anch 'ma
s
ter' of git
.
groma
c
s
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2009-12-02
Erik Lindahl
Fixed mute
x
deadlock in gm
x
_fseek
commit
|
commitdiff
|
tree
2009-11-30
E
r
ik
Lindahl
removed
d
ebug p
r
int-statement
commit
|
commitdiff
|
tree
2009-11-30
E
rik Lindah
l
Added FFT code from
Rola
n
d
commit
|
commitdiff
|
tree
2009-11-30
E
rik Lindahl
I
ni
t
al 2D PM
E
decompos
i
t
i
on c
h
anges
commit
|
commitdiff
|
tree
2009-10-21
Erik Lindahl
Remov
e
d ch
a
rmm F
F
t
e
m
pora
r
ily
,
to avoid
p
eople usi
n
g
.
.
.
commit
|
commitdiff
|
tree
2009-10-21
Erik Lindahl
Merge branch 'master' o
f
g
it
.
gromacs
.
or
g
:
g
romacs
commit
|
commitdiff
|
tree
2009-10-21
Erik Lindahl
Removed charmm files from gi
t
f
o
r now, s
i
nce it wont
.
.
.
commit
|
commitdiff
|
tree
2009-10-08
Erik Lindahl
Fixed MSVC build errors
commit
|
commitdiff
|
tree
2009-10-08
Erik Lindahl
Mer
g
e branch 'master' of git
.
g
r
omacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-10-08
Er
i
k
Lindahl
Upd
a
ted SSE2 intrins
i
cs in
preparation
for new kernels
.
commit
|
commitdiff
|
tree
2009-10-07
E
rik Lin
d
a
h
l
Fi
x
ed
memory leak
s
in surface
code
commit
|
commitdiff
|
tree
2009-10-06
Erik Li
n
dahl
R
e
moved extr
a
copy o
f
all-vs-all kernels
t
hat was picked
.
.
.
commit
|
commitdiff
|
tree
2009-10-05
E
r
ik Lindahl
Moved static va
r
iables in pme
.
c
i
nto gmx_pme_t
s
t
ructure
.
.
.
commit
|
commitdiff
|
tree
2009-09-27
Erik Li
n
dahl
Added auto-detection for 64bit support on macs
commit
|
commitdiff
|
tree
2009-09-27
Erik
Linda
h
l
Ena
b
le
d
fil
e
truncation on
windows
commit
|
commitdiff
|
tree
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