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Fix build with GMX_USE_TNG=off
2016-08-27
Roland Schulz
Fix
b
uild with
GMX_USE_TNG=off
commit
|
commitdiff
|
tree
2016-07-31
David van der Spoel
Merge "Merge branch release-5-
1
i
nto release-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Miletić
Print working dir
b
efore
c
ommand line
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Merge
"Merg
e
bra
n
c
h r
e
l
ease
-
5-1 into rel
e
ase-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
S
zilárd Páll
User
g
u
i
de cl
a
rifications
commit
|
commitdiff
|
tree
2016-07-07
B
erk Hess
Re
l
ax pull P
B
C check
commit
|
commitdiff
|
tree
2016-07-03
B
e
r
k Hess
Add grompp check
for pull group
commit
|
commitdiff
|
tree
2016-06-27
David van
d
er Spoel
Mad
e
gmx dos work ag
a
i
n
.
commit
|
commitdiff
|
tree
2016-06-26
Berk Hess
Fix
v
s
ite bug
w
ith MPI+OpenMP
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug with fbposres+MPI+Ope
n
M
P
commit
|
commitdiff
|
tree
2016-05-30
Berk Hes
s
Add gro
m
pp c
h
eck fo
r
u
n
bound atoms
commit
|
commitdiff
|
tree
2016-05-08
Mark Abra
h
am
Fix constants
,
units and convers
i
on fa
c
tors
commit
|
commitdiff
|
tree
2016-03-23
David van
d
er Spoel
Removed srenew that was making ar
r
a
y smal
l
er i
n
c
orr
e
ctly
.
commit
|
commitdiff
|
tree
2016-01-20
David van der Spoel
Coup
l
e of new quotes
commit
|
commitdiff
|
tree
2015-12-09
T
e
emu Murtola
Split t
x
td
u
mp
.
*, pa
r
t 1
commit
|
commitdiff
|
tree
2015-12-05
Magnus Lundborg
Write f
o
rces a
n
d vel
o
cities
to
c
ompressed
T
NG
.
commit
|
commitdiff
|
tree
2015-11-24
Davi
d
van der Sp
o
el
Fixes new
l
y introduced bug
i
n
mak
e
_nd
x
.
commit
|
commitdiff
|
tree
2015-11-23
David van der
Spoel
Moved
d
omdec structure
s
out o
f
c
o
mmrec
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
D
avid van der Spoel
Cleanups in legacyheader/typ
e
s/commrec
.
h
commit
|
commitdiff
|
tree
2015-11-21
David van der Spoel
Merg
e
d legacyh
e
aders/types/qmmm
r
ec
.
h i
n
to mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
David
v
an der Spoel
Moved leg
a
cyheader
s
/types/group
.
h
to mdty
p
es
.
commit
|
commitdiff
|
tree
2015-11-20
D
avid van der Spoel
Merg
e
d l
e
g
acyheaders
/
t
y
pes/ns
.
h and nblist
.
h t
o
m
dt
y
pes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d
va
n
d
e
r Spoel
Comb
i
n
e
enum
s
.
h and nam
e
s*
.
commit
|
commitdiff
|
tree
2015-11-20
Mark Ab
r
aham
Split wal
l
c
y
cle interfa
c
e
commit
|
commitdiff
|
tree
2015-11-20
D
av
i
d van der
S
poel
Merged legacyheader
s
/nr
n
b
.
h and type
s
/nrnb
.
h to g
m
xlib
.
commit
|
commitdiff
|
tree
2015-11-20
David
v
a
n
der
S
poe
l
Moved
m
datom
.
h from legacyheader/types to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van der Spo
e
l
Merged legac
y
headers/types/state
.
h into mdtypes/state
.
h
commit
|
commitdiff
|
tree
2015-11-14
Berk Hes
s
Optimized th
e
bonde
d
th
r
ead fo
r
ce re
d
u
c
t
ion
commit
|
commitdiff
|
tree
2015-11-13
David v
a
n
d
er Sp
o
el
Moved
genborn
.
h
t
o
md
l
i
b
commit
|
commitdiff
|
tree
2015-11-12
David
v
an der Spoel
Moved txtdump
.
*
to
fileio
.
commit
|
commitdiff
|
tree
2015-11-12
D
avi
d
van d
e
r Spoel
Moved
c
opyrite
.
*
to fileio from gmxlib and
legacyheader
s
.
commit
|
commitdiff
|
tree
2015-10-18
David
v
a
n der Spo
e
l
Mov
e
d pbc
/
c
u
t-off related utilitie
s
from typedefs t
o
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
D
a
vi
d
van de
r
Spo
e
l
Fre
e
d memory in legacy
statis
t
ics
routines
.
commit
|
commitdiff
|
tree
2015-10-15
Berk Hess
F
ixed nbnxn_4xN performance regression
commit
|
commitdiff
|
tree
2015-10-07
Berk Hess
Fi
x
bugs with
intermol
i
nteractions a
n
d
DD
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
p
o
el
R
e
moved simple
.
h from nb_kernel_avx_256_XX
commit
|
commitdiff
|
tree
2015-10-01
Teemu Murtola
Enable tim
e
unit and selections in IC
o
mmandLineOptionsMo
d
ul
e
commit
|
commitdiff
|
tree
2015-09-30
Dav
i
d van der Spoel
Remov
e
d
type
s
/n
b
list
.
h
a
nd types/ns
g
r
i
d
.
h fr
o
m typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
D
a
vid van der Spo
e
l
Removed types
/
mdatom
.
h
fro
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid
v
an der Spoel
Remo
v
ed
t
y
pes/inputrec
.
h from
typedefs
.
h and
r
elet
e
d
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
M
ark Abraha
m
Clean up of t
a
bles co
d
e
commit
|
commitdiff
|
tree
2015-09-29
Mark Abr
a
ham
Move t
a
bles
.
c to new
m
odule
a
nd C++
commit
|
commitdiff
|
tree
2015-09-29
David van der Spoel
Fix
e
s
b
ug in the
c
omputation of Coefficient of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
David v
a
n der Spoel
Remov
e
d fo
u
r includes from leg
a
cyheaders/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
a
v
id van der Spoel
Removed lega
c
yhe
a
ders/types/commrec_fwd
.
h
from typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Removed <sy
s
/types
.
h> and
"types/
c
onstr
.
h
"
from ty
p
edefs
commit
|
commitdiff
|
tree
2015-09-08
David van de
r
Spo
e
l
Moved functions operating on force
r
ec to separate header
.
commit
|
commitdiff
|
tree
2015-09-04
Rossen Apo
s
t
olov
Converted e
s
s
e
nti
a
ldynamics module to C++
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
Avoid
integer
o
v
erfl
o
w in
g
m
x
_wham by
u
sing
gmx_int
6
4_t
.
commit
|
commitdiff
|
tree
2015-08-03
Davi
d
v
a
n de
r
Spoel
Mad
e
output from dumpin
g
n
eig
h
tborli
s
t
s e
a
sier to
r
ead
.
commit
|
commitdiff
|
tree
2015-07-29
Erik Lindahl
Moved another bunch of
mdlib
util
s
to C++
commit
|
commitdiff
|
tree
2015-07-29
Eri
k
Lin
d
ahl
Upd
a
te naming standards to avoid
hungarian notation
.
.
.
commit
|
commitdiff
|
tree
2015-07-24
Teemu Murtol
a
Rename trnio
.
* to
t
rrio
.
*
commit
|
commitdiff
|
tree
2015-05-12
Jochen Hub
Open
M
P pa
r
allelization
o
f g_w
h
am
commit
|
commitdiff
|
tree
2015-04-09
David va
n
der Spo
e
l
Clarified comments for
t
ime-dependent electric fields
.
commit
|
commitdiff
|
tree
2015-04-08
David van d
e
r S
p
oel
F
ixe
d
incorrect
o
utput of gb_algor
i
th as sa_a
l
gori
t
hm
.
commit
|
commitdiff
|
tree
2014-10-28
D
a
vid van der Spoel
E
v
en
mo
r
e refreshing q
u
otes
.
commit
|
commitdiff
|
tree
2014-09-22
Mark Ab
r
aham
More
q
uotes
commit
|
commitdiff
|
tree
2014-09-22
Erik Li
n
d
a
hl
More quotes
commit
|
commitdiff
|
tree
2014-09-19
Teemu Murtola
Add support for cu
m
u
la
t
i
v
e hi
s
tog
r
ams
commit
|
commitdiff
|
tree
2014-09-17
David van der Spoe
l
Me
r
ge release-5-0 into master
commit
|
commitdiff
|
tree
2014-08-30
David van der S
p
oel
Fixes issu
e
with vsit
e
n and verlet
buffers
.
commit
|
commitdiff
|
tree
2014-06-25
David v
a
n der S
p
oel
A
dded check for domain
d
ecom
p
osition and shells
.
commit
|
commitdiff
|
tree
2014-06-22
D
a
vid van d
e
r Spoel
Impl
e
ment
e
d fatal er
r
or for
nstcal
c
energy!=1
with shell
s
.
commit
|
commitdiff
|
tree
2014-06-13
Berk Hess
Made shells work w
i
th the
Verle
t
scheme
commit
|
commitdiff
|
tree
2014-06-12
Berk Hess
Made gmxcheck -rm
s
d work again with
forces
commit
|
commitdiff
|
tree
2014-06-12
Erik Li
n
dahl
Make su
r
e
genrestr uses the disre_up2
p
arame
t
e
r
commit
|
commitdiff
|
tree
2014-06-12
Er
i
k
Linda
h
l
Rem
o
ved undocum
e
nted -
m
ap and -
m
data options from
g_sha
m
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
A
lwa
y
s write output from genion
commit
|
commitdiff
|
tree
2014-06-11
David va
n
de
r
Spoel
Fixes
bug where -e and -dt
f
lags did not work a
n
ymore
.
commit
|
commitdiff
|
tree
2014-06-11
Be
r
k Hess
Made r
e
pl_ex time st
e
p more re
a
dable
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murto
l
a
Improve
(
Selec
t
ion|FileName)Opt
i
onManager handling
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
R
eplace all command line pa
r
sing w
i
th Opt
i
o
n
s
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
Move res
i
du
e
type handling
t
o its own file
.
commit
|
commitdiff
|
tree
2014-06-07
Tee
m
u Murt
o
la
R
e
m
o
ve s
u
pport for "old" index file format
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
F
i
x
bug wri
t
i
ng TNG o
u
tput from dump
.
commit
|
commitdiff
|
tree
2014-05-31
M
a
gnus Lundborg
Bug
f
ix in the TNG
librar
y
t
o
improve reading
.
commit
|
commitdiff
|
tree
2014-05-24
Mark Abraham
M
ove
t
o
o
l
s
code to
w
here it is u
s
e
d
commit
|
commitdiff
|
tree
2014-05-18
Teemu Murtola
Move 3dview
.
* to pr
o
grams/v
i
ew/
commit
|
commitdiff
|
tree
2014-05-16
D
avid van der
S
poel
Fixes a complicated bug
in
g
_
a
n
aeig
.
commit
|
commitdiff
|
tree
2014-03-17
Teem
u
M
u
rtola
Update
m
a
n
u
a
l
analysis
s
ection
commit
|
commitdiff
|
tree
2014-02-21
Nina Fischer
Added n
e
w amber
9
9sb-ildn-bsc0 force fi
e
ld
.
commit
|
commitdiff
|
tree
2014-02-10
David van der
S
p
o
el
Moved condit
i
onal cm
a
k
e
cod
e
fo
r
vmdi
o
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Abraham
Clean
up af
t
er gmxc
p
p
commit
|
commitdiff
|
tree
2013-12-23
David v
a
n
der
S
poel
Fixed
compi
l
ation
issue due
to gcc
4
.
8
commit
|
commitdiff
|
tree
2013-07-24
David
van de
r
Spoel
Fixes #1312 uninitia
l
ize
d
error in g_e
n
em
a
t
.
commit
|
commitdiff
|
tree
2013-05-16
Dav
i
d
van der Sp
o
el
Fi
x
ed two compilat
i
on
i
ss
u
es
.
commit
|
commitdiff
|
tree
2013-05-02
David v
a
n de
r
Spoel
Fix
e
s #1238 g_
h
y
d
o
r
der does
n
ot call set
_
p
bc
.
commit
|
commitdiff
|
tree
2013-03-07
Da
v
i
d v
a
n
der Spoel
F
ixes
#118
3
PBC bug in g
_
mi
n
di
s
t
commit
|
commitdiff
|
tree
2013-02-13
David van der Spoel
Plain te
x
t
q
uotes
.
commit
|
commitdiff
|
tree
2012-11-26
Davi
d
van der Spoel
F
ixe
s
#1035 NaN in g_cluster output
.
commit
|
commitdiff
|
tree
2012-11-20
Davi
d
van der Spoel
Fixes bug in g_hbond th
a
t makes it
pr
o
d
u
ce fatal error
.
commit
|
commitdiff
|
tree
2012-10-21
David van de
r
Spoe
l
Fix
e
d Bug #5
9
3 ab
o
ut me
m
ory
h
o
l
e in
t
rjcat
.
commit
|
commitdiff
|
tree
2012-10-04
David
v
an de
r
Spo
e
l
Set
r
eturn value to F
A
LSE (0
)
i
n
estimate_dt in libxd
r
f
.
c
commit
|
commitdiff
|
tree
2012-09-07
Davi
d
van d
e
r Spoel
Ada
p
te
d
NMR related data
t
o new pd
b
fo
r
mat
.
commit
|
commitdiff
|
tree
2012-09-04
David van
der Spoel
Made
tu
t
orial
s
l
ightly
less confusing
.
commit
|
commitdiff
|
tree
2012-08-16
David va
n
der Spoel
Opt
i
onal computa
t
ion of fluct
.
props in g_energy
.
Fixes
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
Da
v
id
van der Spoel
Fixed bu
g
in free
energy calcula
t
ion
for Morse
p
oten
t
i
a
ls
commit
|
commitdiff
|
tree
2012-06-21
David
van der Spoel
Fixes #961 - Shake reports
wrong error
commit
|
commitdiff
|
tree
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