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Moved mdatom.h from legacyheader/types to mdtypes.
2015-11-20
D
a
vid van der Spo
e
l
Moved md
a
to
m
.
h
from
legacyheader/types to mdt
y
pes
.
commit
|
commitdiff
|
tree
2015-11-20
D
a
vid van
d
e
r Sp
o
e
l
Moved legac
y
headers/typ
e
s/energy
.
h
t
o mdtypes
.
commit
|
commitdiff
|
tree
2015-11-15
David van de
r
Spoel
Mer
g
ed leg
a
cyheader
s
/t
y
pes/in
p
u
t
rec
.
h
into mdtyp
e
s
.
.
.
commit
|
commitdiff
|
tree
2015-11-15
David van der
S
poel
M
erged legacyhea
d
e
rs/types
/
st
a
te
.
h into
m
dtypes/s
t
ate
.
h
commit
|
commitdiff
|
tree
2015-11-13
David v
a
n
der Spoe
l
Replaced atom_
i
d b
y
int
.
commit
|
commitdiff
|
tree
2015-11-13
David va
n
d
er
S
p
oel
Moved genbo
r
n
.
h to md
l
ib
commit
|
commitdiff
|
tree
2015-11-12
David
van der Spoel
Moved txt
d
u
m
p
.
* to
fileio
.
commit
|
commitdiff
|
tree
2015-11-12
David va
n
der S
p
oel
Moved copyrite
.
* to filei
o
f
rom gmxli
b
and
legacyhea
d
ers
.
commit
|
commitdiff
|
tree
2015-11-11
David van der Spoel
Moved
i
nput
r
ec
.
*
f
r
o
m gmxlib
a
n
d
l
e
g
acyhe
a
d
ers to mdtypes
.
commit
|
commitdiff
|
tree
2015-11-10
David van
d
er Spoel
Re
m
oved
l
egac
y
headers/typedefs
.
h
commit
|
commitdiff
|
tree
2015-11-03
David van der S
p
oe
l
Mov
e
d
df_hi
s
tory utility r
o
utines from typ
e
de
f
s to
.
.
.
commit
|
commitdiff
|
tree
2015-11-01
Da
v
id van der Spoel
Repl
a
ced NOTSET
from typ
e
defs
.
h by
l
ocal solution
s
.
commit
|
commitdiff
|
tree
2015-10-23
David van der Spoel
Removed energyhi
s
tory code from type
d
efs to a separa
t
e
.
.
.
commit
|
commitdiff
|
tree
2015-10-18
David
v
a
n
d
er Spoel
Moved pbc/cut-off re
l
ated
u
t
ilities from typede
f
s
to
.
.
.
commit
|
commitdiff
|
tree
2015-10-15
David van der
S
po
e
l
F
r
e
ed memory in leg
a
cy
statistics routines
.
commit
|
commitdiff
|
tree
2015-10-03
David van der Spoel
R
e
m
o
v
ed s
i
mple
.
h
commit
|
commitdiff
|
tree
2015-10-02
David van der Spoel
Remo
v
ed simple
.
h from nb_
k
e
rnel_s
s
e4_1_XX
commit
|
commitdiff
|
tree
2015-10-02
David v
a
n der Spoel
R
e
moved simple
.
h
f
rom
nb_ker
n
el
_
s
se2_XX
commit
|
commitdiff
|
tree
2015-10-02
D
a
vid van der Spoe
l
Removed simple
.
h
f
rom nb_k
e
rnel_c and nb_
k
er
n
el_spar
c
6
4
_h
p
c
.
.
.
commit
|
commitdiff
|
tree
2015-10-02
David van der
Sp
o
el
Removed in
c
lude s
i
mple
.
h
f
r
om
nb_kernel_avx_128_fma_XX
commit
|
commitdiff
|
tree
2015-10-02
David
van der
S
p
o
el
Remo
v
e
d simple
.
h from nb_kernel_avx
_
256_XX
commit
|
commitdiff
|
tree
2015-10-02
D
avid v
a
n der Spoel
Removed ou
t
put_env
_
t
,
now using gmx_
o
utput_env
_
t *
.
.
.
commit
|
commitdiff
|
tree
2015-10-01
David van
der Spoel
Rem
o
ved types/nrnb
.
h from typedefs
.
h
.
commit
|
commitdiff
|
tree
2015-09-30
D
avid van
d
er Spoe
l
Re
m
ove
d
types/
n
b
l
i
st
.
h and types/
n
sgrid
.
h fr
o
m ty
p
edefs
.
h
commit
|
commitdiff
|
tree
2015-09-30
David va
n
d
e
r
Spoe
l
Removed types/mdatom
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-29
D
a
vid van der Spoe
l
Removed ty
p
es/inputrec
.
h from typedefs
.
h and rele
t
ed
.
.
.
commit
|
commitdiff
|
tree
2015-09-29
David van de
r
Spoel
Fixes bug
in the co
m
p
utation of Coeffic
i
ent of Thermal
.
.
.
commit
|
commitdiff
|
tree
2015-09-27
David va
n
d
e
r Spoe
l
R
e
moved typ
e
s/for
c
erec
.
h from typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-25
David van der Spoel
Rem
o
ved
include
of types
/
ifunc
.
h from
typedefs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der Sp
o
e
l
Remo
v
ed four includes from le
g
acyheaders/typed
e
fs
.
h
commit
|
commitdiff
|
tree
2015-09-22
David van der Spoel
Re
m
oved legacy
h
ead
e
rs/ty
p
e
s/commrec_fwd
.
h f
r
om typedef
.
h
commit
|
commitdiff
|
tree
2015-09-10
David van der Spoel
Moved
conte
n
t from mdrun
.
h
t
o se
p
arate
headers
.
commit
|
commitdiff
|
tree
2015-09-10
David van der Spo
e
l
Removed
<sys/types
.
h> and "types/constr
.
h"
from typedefs
commit
|
commitdiff
|
tree
2015-09-09
D
avid
v
an
d
er Spoe
l
Remo
v
ed fileio/trx
.
h from t
y
p
edefs
.
h
commit
|
commitdiff
|
tree
2015-09-08
David van der Spoel
Moved functions ope
r
a
ting on forcer
e
c
to separate header
.
commit
|
commitdiff
|
tree
2015-08-28
David v
a
n
d
er Sp
o
el
A
dded energy (
e
dr) file
t
ype to
O
p
t
i
o
n
s
header
s
.
commit
|
commitdiff
|
tree
2015-08-28
David va
n
d
e
r Sp
o
el
Ad
d
ed addition
a
l cons
t
ruc
t
o
r to StringStrea
m
class
.
.
.
commit
|
commitdiff
|
tree
2015-08-03
D
avid van
der Spoe
l
Ma
d
e output from dum
p
i
n
g neightborlists eas
i
er to
r
ead
.
commit
|
commitdiff
|
tree
2015-07-31
David
v
an der Spoel
Chan
g
e initial
p
aramet
e
r
s for testing e
x
pfit
.
commit
|
commitdiff
|
tree
2015-07-29
David v
a
n der
S
p
o
e
l
Code for checking xvg files in testutils
.
commit
|
commitdiff
|
tree
2015-04-17
Da
v
id
v
an der Spoel
Up
d
ated
expon
e
ntial f
i
t
t
ing to make it
robust
.
commit
|
commitdiff
|
tree
2015-04-09
David van der Spoel
C
larified comments f
o
r
time-depen
d
en
t
ele
c
tric fiel
d
s
.
commit
|
commitdiff
|
tree
2015-04-08
David van d
e
r
Spoel
F
i
xe
d
incorrect output of gb_algorith
a
s sa_algorithm
.
commit
|
commitdiff
|
tree
2015-03-02
David van der Sp
o
el
Up
d
ated
d
ocumentation f
o
r
ele
c
tric fields
.
commit
|
commitdiff
|
tree
2014-12-13
Da
v
i
d
van
der Sp
o
el
Four n
e
w quotes from ar
o
und the world
.
commit
|
commitdiff
|
tree
2014-11-28
David
v
a
n
d
e
r
Spoel
Fixes
r
ecently in
t
ro
d
u
c
ed bug in gmx analyze
.
commit
|
commitdiff
|
tree
2014-11-24
David van
d
er Spoe
l
A
dded war
n
ings for ewald-geometry an
d
surface-epsilon
commit
|
commitdiff
|
tree
2014-10-28
David
van
d
e
r
Spoel
Eve
n
more r
e
freshing
q
uot
e
s
.
commit
|
commitdiff
|
tree
2014-10-14
David van der Spoel
Reorganizin
g
an
a
ly
s
is of c
o
rrelation fu
n
ctions
.
commit
|
commitdiff
|
tree
2014-09-23
Da
v
id
van de
r
S
po
e
l
Fixes potenti
a
l
b
ug
in
neigh
b
orsearchin
g
.
commit
|
commitdiff
|
tree
2014-09-17
David van der S
p
o
e
l
Merge release-5-0 in
t
o maste
r
commit
|
commitdiff
|
tree
2014-09-10
David van
d
er
S
poel
Remove
.
tpa,
.
tpb,
.
tpx,
.
t
r
j files
.
P
a
r
t of
#
1500
.
commit
|
commitdiff
|
tree
2014-08-30
David van der Spoel
Fixes issue with vsite
n
and verlet buffe
r
s
.
commit
|
commitdiff
|
tree
2014-07-05
David van der Spoel
F
i
x
ed inconsistency in blocka ha
n
d
li
n
g
.
commit
|
commitdiff
|
tree
2014-06-29
D
avid van der Spoel
F
ixes #
1
532, SEG
V
in g_curre
n
t
.
commit
|
commitdiff
|
tree
2014-06-25
David
van der S
p
oel
Add
e
d check fo
r
doma
i
n decomposition and shells
.
commit
|
commitdiff
|
tree
2014-06-24
D
avid van
d
er Spoel
Ad
d
ed chec
k
in gro
m
pp
f
or
s
h
ell
s
and i
n
putrec
i
ssues
.
commit
|
commitdiff
|
tree
2014-06-22
David van der Spoe
l
I
mplemented fatal
e
rror for nstc
a
lcenergy!=1 with shells
.
commit
|
commitdiff
|
tree
2014-06-13
D
avid van der Spoel
Fix memory-u
s
ag
e
error in g
_
c
h
i
commit
|
commitdiff
|
tree
2014-06-11
David van der Spoel
F
i
x
e
s
bug w
h
e
re -e
a
n
d -dt flags di
d
not work anymore
.
commit
|
commitdiff
|
tree
2014-06-07
D
a
vid van
de
r
S
p
o
e
l
Merge "Merge re
l
ea
s
e-5-0 into master"
commit
|
commitdiff
|
tree
2014-06-07
David v
a
n der Spoel
Mer
g
e r
e
leas
e
-5
-
0
i
n
t
o master
commit
|
commitdiff
|
tree
2014-06-02
Davi
d
van der Spoel
Fixed w
r
ong
journal referenc
e
in manual
commit
|
commitdiff
|
tree
2014-05-31
Dav
i
d van der S
p
o
e
l
P
ermit
t
r
j
con
v
to read and w
r
i
te
velocitie
s
with T
N
G
.
.
.
commit
|
commitdiff
|
tree
2014-05-16
Davi
d
van der Spoe
l
Fixe
s
a complicated
b
u
g
in g_anaeig
.
commit
|
commitdiff
|
tree
2014-05-15
D
a
vid van der Spoel
Added cma
k
e prof
i
ling suppor
t
commit
|
commitdiff
|
tree
2014-04-02
David van der
S
poel
Remov
e
d possibility
of compiling with GSL
.
commit
|
commitdiff
|
tree
2014-03-31
D
avid van de
r
S
poel
F
ixed compilation issue in fgrid
.
cpp due to int/enum
commit
|
commitdiff
|
tree
2014-03-06
D
a
vid van der Spo
e
l
S
i
x new quotes from classic
l
iterature
.
commit
|
commitdiff
|
tree
2014-02-11
David van der Spoel
Fixed another vmdio issue
.
commit
|
commitdiff
|
tree
2014-02-10
David va
n
d
er Spo
e
l
M
oved conditi
o
nal cmake code for vmd
i
o
.
commit
|
commitdiff
|
tree
2014-01-28
David van
d
er Spoel
Moved random number ge
n
erator cod
e
to separat
e
dir
.
commit
|
commitdiff
|
tree
2014-01-18
D
avid van
d
er
S
p
oel
This pa
t
ch moves the statist
i
cs libra
r
y to its own
.
.
.
commit
|
commitdiff
|
tree
2014-01-17
Davi
d
van der Spoel
This patch mo
v
es
p
reprocessin
g
headers to gmxp
r
eprocess
commit
|
commitdiff
|
tree
2014-01-15
Davi
d
v
a
n
der
Spoel
T
hi
s
patch moves t
h
e nr
a
ma
.
[
c
h] t
o
the
gmxana
d
ir
.
commit
|
commitdiff
|
tree
2014-01-13
David van d
e
r Sp
o
el
Cle
a
ned up list of GROMACS authors
commit
|
commitdiff
|
tree
2014-01-09
David van d
e
r
S
poel
Fix
e
d p
r
ecision in therma
l
expansion coeffic
i
e
nt calc
.
commit
|
commitdiff
|
tree
2013-12-23
David v
a
n der Sp
o
el
Fixed compilatio
n
issue d
u
e to gcc
4
.
8
commit
|
commitdiff
|
tree
2013-12-21
David van
der Spoel
More Nobel quotes and oth
e
rs
commit
|
commitdiff
|
tree
2013-11-07
David van der Spoel
12
n
e
w quotes
commit
|
commitdiff
|
tree
2013-09-30
David van der Spoel
Cha
n
g
e
name
o
f gm
x
dump
to
du
m
p and gm
x
c
h
eck to
check
commit
|
commitdiff
|
tree
2013-09-29
Dav
i
d
v
an d
e
r S
p
oel
Fi
x
e
s b
u
g in proc
e
ssin
g
virtual
_
si
t
e
sn in
g
rompp
.
commit
|
commitdiff
|
tree
2013-09-26
D
a
vi
d
v
a
n der Spoel
Made M
W
o
f
the
Vsite pa
r
ticle type
.
commit
|
commitdiff
|
tree
2013-09-21
D
avid v
a
n
d
er Spoe
l
Moved ngmx
t
o
C
++, rena
m
ed
it to
v
iew
.
commit
|
commitdiff
|
tree
2013-08-30
David van der Spo
e
l
U
p
date
d
g_
c
luster
commit
|
commitdiff
|
tree
2013-07-24
D
a
v
i
d
van der Spoel
Fixes
#1312 uninitialized error in
g_enemat
.
commit
|
commitdiff
|
tree
2013-07-17
D
avid van der
S
poel
A
dded citat
i
o
n to
f
re
e
v
o
lume pape
r
.
commit
|
commitdiff
|
tree
2013-06-14
David van
der Sp
o
el
N
e
w anal
y
sis tool to compute the f
r
e
e volume
and tota
l
.
.
.
commit
|
commitdiff
|
tree
2013-05-30
D
avid van der Spoel
Fixe
s
#1194 err
o
r re
a
din
g
4
.
5
.
5 tpr
fil
e
s with dihres
commit
|
commitdiff
|
tree
2013-05-16
D
a
vid van der Spoe
l
Fixed t
w
o
c
o
m
pilat
i
on issues
.
commit
|
commitdiff
|
tree
2013-05-02
Da
v
id van der Spoel
Fixes #1
2
38
g_hydo
r
der does
not
c
a
l
l set_pbc
.
commit
|
commitdiff
|
tree
2013-05-01
Davi
d
va
n
der Sp
o
el
Merge "Updated
s
ource for Van der Waals radii
.
"
commit
|
commitdiff
|
tree
2013-04-25
David van der Spoel
Updated sou
r
ce for Van de
r
Waals radii
.
commit
|
commitdiff
|
tree
2013-04-16
D
a
v
id van
der Spoel
Merge
"
correcte
d
grompp
rvdw cha
r
ge
-
g
r
oup radii c
h
eck
.
.
.
commit
|
commitdiff
|
tree
2013-04-13
Davi
d
van der Spo
e
l
Merge "added
m
drun check for
V
erlet
+
perturbed a
t
o
ms
.
.
.
commit
|
commitdiff
|
tree
2013-04-12
Davi
d
va
n
der
S
poel
Mer
g
e
"
A
d
d
histo
g
ram
output for 'gm
x
gangle'
.
"
commit
|
commitdiff
|
tree
2013-03-07
David
van der Spoel
Fixes #
1
183 PB
C
b
ug in g_mindis
t
commit
|
commitdiff
|
tree
2013-02-15
David van de
r
S
p
oel
Merge "Fix
e
d
a
n
ini
t
i
a
l
ization issue in gmx_dipo
l
es
.
.
.
commit
|
commitdiff
|
tree
2013-02-13
David van
der Spoel
P
l
ain text q
u
o
t
es
.
commit
|
commitdiff
|
tree
2013-01-14
David van der
S
poel
Merge "Fix
i
ng t
r
j
conv
-sub" i
n
to
rel
e
ase-
4
-5-patches
commit
|
commitdiff
|
tree
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