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Fixes bug in gmx solvate with -shell that yielded 0 SOL.
2017-02-27
David van der Spoel
Fixes bug in gmx solvate with -she
l
l that yi
e
lded 0
.
.
.
commit
|
commitdiff
|
tree
2017-02-08
M
ar
k
Abraham
Re
m
ove
d
o
c
s for unimplemented trjconv
-
clusterc
e
nter
commit
|
commitdiff
|
tree
2017-02-02
Mark Abra
h
a
m
Cla
r
ify use of tau-p and pcoupltype
commit
|
commitdiff
|
tree
2017-01-30
M
a
rk
Abraham
Don't print i
n
valid performance data
commit
|
commitdiff
|
tree
2016-12-14
Mark Abraham
F
i
x misleading paralleliza
t
ion docs for gmx wham
commit
|
commitdiff
|
tree
2016-09-16
Berk Hess
Ma
d
e dista
n
ce rest
r
ain
t
s
wor
k
with th
r
ea
d
s an
d
DD
commit
|
commitdiff
|
tree
2016-09-11
Vedran M
i
letić
Print OpenCL error string
instead of erro
r
code
commit
|
commitdiff
|
tree
2016-08-27
Mark Abraham
S
t
op us
i
ng gmx_fatal
in grompp
commit
|
commitdiff
|
tree
2016-08-27
Roland Schulz
F
i
x
build with GMX_USE_TNG=off
commit
|
commitdiff
|
tree
2016-07-31
David van der Spoel
Mer
g
e "Merge bra
n
ch
release-5-1 into relea
s
e-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedr
a
n
M
iletić
Pr
i
nt working d
i
r before com
m
and line
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Merge "Me
r
ge branch rel
e
ase-5-1 into re
l
ease-2016
"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
User guide clari
f
ications
commit
|
commitdiff
|
tree
2016-07-07
Berk Hess
Relax pull PB
C
check
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add grompp ch
e
ck for pull group
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix
vsit
e
bug with MPI+O
p
enMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
F
ix bug wi
t
h
fbp
o
sres+
M
PI+OpenMP
commit
|
commitdiff
|
tree
2016-05-30
Berk Hess
Add grompp c
h
eck f
o
r unb
o
und atoms
commit
|
commitdiff
|
tree
2016-05-08
Mar
k
A
braham
F
i
x
c
onsta
n
ts, units
a
nd conv
e
rsion f
a
ctors
commit
|
commitdiff
|
tree
2015-12-09
Teem
u
Murtola
Split txt
d
ump
.
*
,
p
a
rt 1
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Wr
i
te f
o
r
c
es a
n
d velocities
to compressed TNG
.
commit
|
commitdiff
|
tree
2015-11-22
David van der Spo
e
l
Cleanups in legacyhe
a
der/types
/
commrec
.
h
commit
|
commitdiff
|
tree
2015-11-20
M
a
rk Abraham
Split
w
allc
y
cle interface
commit
|
commitdiff
|
tree
2015-11-14
B
e
rk Hess
Optimize
d
t
h
e bonded thread force
reduction
commit
|
commitdiff
|
tree
2015-11-12
David
van der Spoel
M
oved copyrite
.
* to fileio
f
ro
m
gm
x
lib and
legacyhead
e
r
s
.
commit
|
commitdiff
|
tree
2015-10-18
D
a
v
id van der Spoel
Moved
pb
c
/cut-off r
e
lated utili
t
ies fr
o
m
typ
e
defs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
Fix
e
d nbnxn
_
4xN perfo
r
mance
re
g
ress
i
on
commit
|
commitdiff
|
tree
2015-10-07
Berk Hess
Fix bugs w
i
t
h int
e
rm
o
l
inte
r
acti
o
ns and DD
commit
|
commitdiff
|
tree
2015-10-02
Davi
d
va
n
der Spoel
Removed simp
l
e
.
h fro
m
nb
_
kernel_a
v
x
_
256_XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Enable time
unit and selections
i
n ICo
m
ma
n
dLineOptionsModule
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Clean up
of tables cod
e
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
M
ove tabl
e
s
.
c to
n
e
w
m
odule
a
n
d
C++
commit
|
commitdiff
|
tree
2015-09-22
Da
v
id
va
n
der Spoel
Remove
d
fo
u
r includes from le
g
a
c
yheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-07-29
Erik Lin
d
ahl
Update naming stand
a
rds to avo
i
d h
u
ng
a
r
ian notatio
n
.
.
.
commit
|
commitdiff
|
tree
2014-09-22
Ma
r
k Abrah
a
m
M
ore quo
t
es
commit
|
commitdiff
|
tree
2014-09-22
Erik Lin
d
a
hl
More qu
o
t
e
s
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtola
Add sup
p
o
r
t for c
u
mula
t
i
ve hist
o
gr
a
ms
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
M
ad
e
shells wor
k
wi
t
h the Verlet scheme
commit
|
commitdiff
|
tree
2014-06-12
Berk Hess
Made gmxch
e
ck -rmsd w
o
rk
again with forces
commit
|
commitdiff
|
tree
2014-06-12
Eri
k
Lindahl
Ma
k
e sur
e
genrestr uses
the disre_up
2
paramete
r
commit
|
commitdiff
|
tree
2014-06-12
E
r
i
k
Linda
h
l
R
e
mov
e
d undocumen
t
ed -ma
p
and -mda
t
a opt
i
ons from g_sham
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Always write
o
utput fr
o
m genion
commit
|
commitdiff
|
tree
2014-06-11
Berk Hes
s
Made repl_ex
time st
e
p more re
a
dable
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mur
t
ola
Improve (
S
electio
n
|FileName)OptionMan
a
ger hand
l
ing
commit
|
commitdiff
|
tree
2014-06-07
Teemu
M
u
rtola
Replace all co
m
mand line parsing with Opti
o
ns
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Move resid
u
etype handli
n
g to
its own f
i
le
.
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u Murtola
Rem
o
v
e
support
f
or
"
old" index file format
commit
|
commitdiff
|
tree
2014-05-31
Magnus L
u
ndb
o
rg
Bug fix in the
TNG library to improve
r
eadin
g
.
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
M
ov
e
3dview
.
* t
o
progra
m
s/view
/
commit
|
commitdiff
|
tree
2014-03-17
T
e
emu Murtola
U
p
date
m
anu
a
l analysis section
commit
|
commitdiff
|
tree
2014-02-21
Nina
Fisch
e
r
A
dded new
a
mber99
s
b-ildn-bsc0 force fi
e
ld
.
commit
|
commitdiff
|
tree
2014-01-19
M
a
r
k Ab
r
aham
C
l
e
a
n
up
a
fter g
m
xcpp
commit
|
commitdiff
|
tree