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Reduce rounding errors in SETTLE
2016-08-27
Berk H
e
ss
Reduce rounding er
r
ors in SETTLE
commit
|
commitdiff
|
tree
2016-08-24
Dav
i
d
v
an der
Spoel
A
d
ded docum
e
ntat
i
on
for sh
e
ll p
o
te
n
ti
a
l
s
.
commit
|
commitdiff
|
tree
2016-07-31
D
a
vid va
n
der Spoel
Mer
g
e "
M
erge
b
ranch
r
ele
a
se-5-1 into re
l
ease-2016"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Vedran Miletić
Print working dir befo
r
e
c
omma
n
d line
commit
|
commitdiff
|
tree
2016-07-08
David van der Spoel
Merge
"
Merge bra
n
ch release
-
5-
1
into release-2
0
16"
.
.
.
commit
|
commitdiff
|
tree
2016-07-08
Szilárd Páll
User guide clari
f
icatio
n
s
commit
|
commitdiff
|
tree
2016-07-07
Ber
k
He
s
s
Re
l
ax
p
ull
P
B
C check
commit
|
commitdiff
|
tree
2016-07-03
Berk Hess
Add g
r
ompp check
for
p
ull group
commit
|
commitdiff
|
tree
2016-06-27
David
van der Sp
o
el
Made gmx dos work again
.
commit
|
commitdiff
|
tree
2016-06-26
B
erk Hess
Fix vsite bug wit
h
M
P
I+
O
pen
M
P
commit
|
commitdiff
|
tree
2016-06-21
Berk Hess
Fix bug with fbposres+MPI+OpenMP
commit
|
commitdiff
|
tree
2016-05-30
Berk Hes
s
Add grom
p
p
chec
k
for unbo
u
nd atoms
commit
|
commitdiff
|
tree
2016-05-08
Mar
k
Abraham
Fix con
s
tants, un
i
t
s and c
o
nversion factors
commit
|
commitdiff
|
tree
2016-03-23
David van
d
e
r Sp
o
e
l
Re
m
ove
d
s
renew t
h
at was making array smaller i
n
correc
t
ly
.
commit
|
commitdiff
|
tree
2016-01-20
D
a
v
id van der Sp
o
e
l
C
ouple
of new quotes
commit
|
commitdiff
|
tree
2015-12-09
Teemu
M
urtola
Split txtdump
.
*, par
t
1
commit
|
commitdiff
|
tree
2015-12-05
M
a
gnu
s
Lu
n
dborg
Write
f
o
rces
and ve
l
oci
t
ies to comp
r
es
s
ed TNG
.
commit
|
commitdiff
|
tree
2015-11-24
Da
v
id van
der Spoel
Fi
x
e
s newly in
t
roduced bug in ma
k
e_
n
dx
.
commit
|
commitdiff
|
tree
2015-11-23
David
v
an der
S
po
e
l
M
o
ved domdec s
t
ructures out
of
c
o
m
mre
c
.
h
.
commit
|
commitdiff
|
tree
2015-11-22
David van der Spoel
Cleanups in
l
egacyheader/ty
p
es/commre
c
.
h
commit
|
commitdiff
|
tree
2015-11-21
D
av
i
d van der Spoel
M
e
r
ged lega
c
yheaders
/
t
y
pes/qmmmrec
.
h
i
nto mdlib/qmmm
.
h
commit
|
commitdiff
|
tree
2015-11-20
Dav
i
d van der Spo
e
l
Move
d
legac
y
headers/
t
ypes
/
group
.
h to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
v
i
d van der S
p
oel
Mer
g
ed le
g
ac
y
h
e
a
d
ers/types/ns
.
h
a
nd nbl
i
s
t
.
h t
o
m
d
t
ypes
.
.
.
commit
|
commitdiff
|
tree
2015-11-20
David
van der Spoel
Co
m
bine enums
.
h and
n
ame
s
*
.
commit
|
commitdiff
|
tree
2015-11-20
Ma
r
k Abraham
Split wallcycle interface
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van der Spo
e
l
Merg
e
d
legac
y
he
a
ders/nrnb
.
h an
d
types/nrn
b
.
h to gmxlib
.
commit
|
commitdiff
|
tree
2015-11-20
David van d
e
r Spoel
Moved mdatom
.
h from legacy
h
eader/types to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
D
a
vid van der Spoel
M
erged le
g
acyheaders/types/s
t
ate
.
h into md
t
y
p
e
s/s
t
ate
.
h
commit
|
commitdiff
|
tree
2015-11-14
Berk Hess
Optimized
the bonded thread force
reduction
commit
|
commitdiff
|
tree
2015-11-13
David van der Spoel
Mo
v
ed genborn
.
h to mdlib
commit
|
commitdiff
|
tree
2015-11-12
David
van der Spoel
Moved
txtdump
.
* to fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David va
n
d
e
r Sp
o
el
Moved copyrite
.
*
t
o
fil
e
io from
gmxlib and legacyheaders
.
commit
|
commitdiff
|
tree
2015-10-18
Da
v
id van der
S
poe
l
Moved pbc/cut-off re
l
ated
uti
l
i
t
ies from
t
yped
e
fs to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
Dav
i
d van der Sp
o
el
Freed memory
in leg
a
cy statistics rou
t
ines
.
commit
|
commitdiff
|
tree
2015-10-15
B
e
rk Hess
Fi
x
ed nbnx
n
_
4xN performance regression
commit
|
commitdiff
|
tree
2015-10-07
Ber
k
Hess
Fix bugs
with inter
m
o
l
interactions and DD
commit
|
commitdiff
|
tree
2015-10-03
David van der Spoel
R
e
moved simple
.
h
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid
v
an der Spo
e
l
Removed simple
.
h from nb_kernel_a
v
x
_2
5
6_
X
X
commit
|
commitdiff
|
tree
2015-10-01
Teem
u
Murtola
Enable time
u
nit and selections in
I
Comman
d
Lin
e
OptionsModule
commit
|
commitdiff
|
tree
2015-09-30
Dav
i
d
van der Spoel
Remo
v
ed types
/
nblist
.
h
and types/nsgrid
.
h
from t
y
p
e
defs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David van
der Spoe
l
Rem
o
ved types/mdatom
.
h
fr
o
m
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
David van der Spoel
Removed t
y
pes/inputrec
.
h from ty
p
edef
s
.
h
and releted
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
Mark
Abraham
Clean up of
t
able
s
code
commit
|
commitdiff
|
tree
2015-09-29
Mark Abraham
Move t
a
bles
.
c to new module and C++
commit
|
commitdiff
|
tree
2015-09-29
David van
d
e
r Spoel
F
i
xes
b
ug in the compu
t
a
t
i
o
n of
Coefficie
n
t of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-22
D
a
vid van d
e
r S
p
oel
Removed four includes from legacyhe
a
der
s
/typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
D
avid
va
n
d
e
r
Spoel
Removed legacyhe
a
ders
/
types
/
commrec_fwd
.
h
from typ
e
def
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der
Spoel
R
emoved <sys/types
.
h>
a
n
d "t
y
pes/co
n
str
.
h"
f
rom
t
y
p
e
defs
commit
|
commitdiff
|
tree
2015-09-08
David van de
r
Spoe
l
Moved functions
operating on forcerec to
s
epara
t
e header
.
commit
|
commitdiff
|
tree
2015-09-04
Rossen Apostolo
v
Conver
t
ed essenti
a
ldynamics
m
odule
t
o C+
+
.
commit
|
commitdiff
|
tree
2015-09-02
Béla Voß
Avoid integ
e
r overflow in gmx_
w
h
a
m
b
y u
s
ing
g
mx_i
n
t64_t
.
commit
|
commitdiff
|
tree
2015-08-03
David
v
an de
r
S
p
oel
Made output
from dump
i
ng ne
i
ghtborlists e
a
s
i
e
r
to read
.
commit
|
commitdiff
|
tree
2015-07-29
Er
i
k Lindahl
Moved
anothe
r
b
u
n
ch of md
l
ib utils to C++
commit
|
commitdiff
|
tree
2015-07-29
E
rik Lindahl
Update naming stand
a
rds to
avoid
hungaria
n
notation
.
.
.
commit
|
commitdiff
|
tree
2015-07-24
Te
e
mu Mur
t
ola
Rename trn
i
o
.
* to trrio
.
*
commit
|
commitdiff
|
tree
2015-05-12
Jo
c
h
e
n Hub
O
p
enMP parall
e
lization o
f
g_wham
commit
|
commitdiff
|
tree
2015-04-09
David van der
S
p
oel
Clari
f
i
e
d
c
ommen
t
s
for time-dependen
t
e
lectric fie
l
ds
.
commit
|
commitdiff
|
tree
2015-04-08
Dav
i
d
van der S
p
oel
Fix
e
d i
n
correct output of gb_algori
t
h as s
a
_algorit
h
m
.
commit
|
commitdiff
|
tree
2014-10-28
David
van
d
er Spoel
Even more refre
s
h
i
ng qu
o
tes
.
commit
|
commitdiff
|
tree
2014-09-22
Mar
k
A
b
raham
More quotes
commit
|
commitdiff
|
tree
2014-09-22
Erik
L
i
n
d
a
hl
More quotes
commit
|
commitdiff
|
tree
2014-09-19
Tee
m
u
M
ur
t
ola
Add
support for cum
u
lati
v
e histograms
commit
|
commitdiff
|
tree
2014-09-17
D
a
vid van de
r
Spoel
Merge release
-
5-0 into master
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fixes
iss
u
e with vsiten and v
e
rlet buffer
s
.
commit
|
commitdiff
|
tree
2014-06-25
David
v
an der Spoel
Added check for
domain decomposition and
shell
s
.
commit
|
commitdiff
|
tree
2014-06-22
Da
v
id van der Spoel
I
m
plement
e
d fata
l
error for ns
t
calcenergy
!
=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-13
Be
r
k Hess
M
a
d
e s
h
ells work with the Ver
l
et scheme
commit
|
commitdiff
|
tree
2014-06-12
B
e
r
k
Hess
Made gmxcheck -rmsd
work a
g
ain with forces
commit
|
commitdiff
|
tree
2014-06-12
Erik Lin
d
ahl
Make
sure genr
e
str uses the d
i
sre
_
up2 parame
t
er
commit
|
commitdiff
|
tree
2014-06-12
Erik Li
n
dahl
R
e
moved undoc
u
mented -
m
a
p
and -mdata op
t
ions
f
rom
g_sh
a
m
.
commit
|
commitdiff
|
tree
2014-06-12
Erik Lindahl
Alwa
y
s write output
from
g
enion
commit
|
commitdiff
|
tree
2014-06-11
D
a
vid van der Spoel
Fixes bug whe
r
e -
e
a
n
d -d
t
flag
s
did not work
an
y
more
.
commit
|
commitdiff
|
tree
2014-06-11
B
erk Hess
M
a
de rep
l
_e
x
time s
t
ep more readable
commit
|
commitdiff
|
tree
2014-06-07
Teemu
Murtola
Improve (
S
el
e
c
tion|FileName)Opti
o
nMa
n
ager ha
n
d
l
i
ng
commit
|
commitdiff
|
tree
2014-06-07
Teemu Mu
r
tol
a
Re
p
lace all
comma
n
d line parsing with Optio
n
s
commit
|
commitdiff
|
tree
2014-06-07
T
eemu Murtola
Mov
e
r
es
i
du
e
type handling to
i
ts
o
w
n file
.
commit
|
commitdiff
|
tree
2014-06-07
Teemu Murtola
R
e
move support
f
or "o
l
d
" index file for
m
at
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Fix bug writing TNG outpu
t
from dump
.
commit
|
commitdiff
|
tree
2014-05-31
Magnus Lundborg
Bug fix
i
n the TNG library
t
o i
m
prov
e
reading
.
commit
|
commitdiff
|
tree
2014-05-24
Mark A
b
raham
Move tools code to
where it i
s
used
commit
|
commitdiff
|
tree
2014-05-18
Te
e
m
u M
u
rtola
Move 3dview
.
* to
prog
r
ams/
v
iew/
commit
|
commitdiff
|
tree
2014-05-16
David van der
S
poel
Fixes a
com
p
licate
d
bu
g
in g_anaeig
.
commit
|
commitdiff
|
tree
2014-03-17
T
e
e
m
u Mur
t
ola
U
p
d
a
te manual analysis section
commit
|
commitdiff
|
tree
2014-02-21
Nina
F
isch
e
r
Added new
a
mber99
s
b-ild
n
-
bsc0 force field
.
commit
|
commitdiff
|
tree
2014-02-10
David
van der S
p
oel
Moved conditional c
m
ake code for vmd
i
o
.
commit
|
commitdiff
|
tree
2014-01-19
Mark Abraham
Clean u
p
after gmxcpp
commit
|
commitdiff
|
tree
2013-12-23
David van der Spoel
Fi
x
ed compilation
issue due
t
o gcc4
.
8
commit
|
commitdiff
|
tree
2013-07-24
D
a
vid van d
e
r
Spoel
F
i
xes #1312
u
ninitia
l
iz
e
d error in
g_
e
n
e
mat
.
commit
|
commitdiff
|
tree
2013-05-16
David van der Spoel
Fixed two compil
a
tio
n
is
s
ues
.
commit
|
commitdiff
|
tree
2013-05-02
Da
v
id van der Spoel
Fixes #1238 g_hydor
d
er does not cal
l
set_pbc
.
commit
|
commitdiff
|
tree
2013-03-07
Da
v
id van de
r
Spoel
Fixes #1183 PBC
bug i
n
g_
m
indist
commit
|
commitdiff
|
tree
2013-02-13
David van der Spoe
l
Plain te
x
t quotes
.
commit
|
commitdiff
|
tree
2012-11-26
David
van
der Spo
e
l
Fixe
s
#1035 NaN in g_cluster outp
u
t
.
commit
|
commitdiff
|
tree
2012-11-20
David van
d
er Spoel
Fixes bu
g
in g_hbond
t
hat ma
k
e
s i
t
pr
o
duce
f
a
t
al e
r
ror
.
commit
|
commitdiff
|
tree
2012-10-21
David van der Spoel
Fixed Bug #593 about memo
r
y hole
i
n trjcat
.
commit
|
commitdiff
|
tree
2012-10-04
D
avid van de
r
Spoel
Set return value
to
F
ALSE (0) in
estimate_dt in libxdrf
.
c
commit
|
commitdiff
|
tree
2012-09-07
Davi
d
van der Spoe
l
Adapted NM
R
related
d
ata t
o
ne
w
pdb format
.
commit
|
commitdiff
|
tree
2012-09-04
David van de
r
Spoel
Ma
d
e tu
t
o
r
ial
slightl
y
less
co
n
fusing
.
commit
|
commitdiff
|
tree
2012-08-16
D
avid
v
an der Spoel
Optional computat
i
on
o
f fluct
.
p
r
ops in g
_
energy
.
Fi
x
es
.
.
.
commit
|
commitdiff
|
tree
2012-06-30
David van der Spoel
F
i
xed
bug in free energy ca
l
cul
a
tion for Morse
p
ot
e
ntials
commit
|
commitdiff
|
tree
next