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Made genrestr -constr to produce constraints of type 2 that do not generate
2010-08-25
Davi
d
van
d
e
r
Sp
o
el
Made genrestr -constr to produce constraints
o
f t
y
pe
.
.
.
commit
|
commitdiff
|
tree
2010-08-22
Da
v
id van d
e
r Spoel
Fixed bug
4
17
.
commit
|
commitdiff
|
tree
2010-08-19
Da
v
id van
der Spoel
Fixes
mo
r
e misery in fu
n
ction skip
s
tr
,
where
pointers
.
.
.
commit
|
commitdiff
|
tree
2010-08-19
David van der
S
poel
Added two missing i
n
clude files
.
Fix
e
d
horrible c
o
ding
.
.
.
commit
|
commitdiff
|
tree
2010-08-04
David van
d
er S
p
o
e
l
F
ixed reuse of variable as tem
p
variable
before print
i
ng
.
.
.
commit
|
commitdiff
|
tree
2010-08-03
David van
der Spoe
l
Fix
e
d bug
4
87 according to
p
rovid
e
d patch
.
commit
|
commitdiff
|
tree
2010-08-03
D
a
vid v
a
n der Spoe
l
F
ixed
do
c
ume
n
tation tex
t
according
t
o bugzilla 486
commit
|
commitdiff
|
tree
2010-08-01
Davi
d
v
an der Spoel
M
e
r
g
e branc
h
're
l
e
a
se-4-5-patches' of git
.
gromacs
.
or
g
.
.
.
commit
|
commitdiff
|
tree
2010-08-01
David van
der Spo
e
l
Moved p
d
b2top
.
h
from src/kernel to include to allow
.
.
.
commit
|
commitdiff
|
tree
2010-07-31
David van der Spoel
Ren
a
m
e
d typename to
m
y_
t
y
p
ename in i
n
dex
.
c
s
ince typena
m
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-15
Davi
d
van
der Spoel
Fixe
d
compil
a
tion iss
u
e corr
e
s
p
ond
i
ng to
b
ug
468
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fixed
b
ug 46
7
r
e
al
t
ing t
o
pdb2gmx output of the water
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
Da
v
id van d
e
r Spoel
Added
c
i
t
a
t
ion for sc
a
tter
i
ng f
a
ctors
.
Used in
g
_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
David van d
e
r Spoel
Add
e
d m
o
re atoms t
o
the s
c
a
t
terin
g
factor data file
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fixed bug 462
.
pdb
2
gmx
should
now p
r
o
duce the co
r
rect
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van der Spoel
Fixed bug
4
66 by co
m
menting out the offen
d
ing li
n
es
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van de
r
S
poel
M
erge branch
'mast
e
r
'
o
f git@g
i
t
.
g
ro
m
ac
s
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
A
dde
d
initializat
i
on of pbc struct in genbor
n
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
Da
v
id van d
e
r Spoel
Ad
d
ed
initialization
o
f pbc structure before calc
_
gb
_
forces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
Spoel
Merge
b
ranch 'master' of git
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-08
David va
n
der Spoel
A
dded
b
ondedtypes se
c
tion to rt
p
files
.
I
t might be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoe
l
Removed possi
b
le SEGVs
i
n
rmpb
c
in case ePB
C
= No
.
commit
|
commitdiff
|
tree
2010-07-08
David va
n
der
S
poel
Me
r
ge bran
c
h
'maste
r
' of git
.
gro
m
a
cs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-07
David
v
an d
e
r Sp
o
el
Merge branch 'master' of
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-07
D
a
vi
d
van der Spoel
Fixed mise
r
a
b
le bug
i
n comm
r
ec
.
h where an int array
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David van der
S
poel
Fixe
d
bug i
n
gmx_sumf_comm where a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
David
van d
e
r Spoel
Merge branch 'master' o
f
gi
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n der S
p
oel
Mer
g
e branch 'ma
s
t
er' of git
.
gromacs
.
o
r
g:gr
o
m
a
cs
commit
|
commitdiff
|
tree
2010-07-05
Davi
d
van der
S
poel
Added sfactor
.
d
a
t to th
e
i
nstal
l
ation tar
g
ets in shar
e
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Dav
i
d
v
an der
Sp
o
el
Fixed include statements such that doubl
e
precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid v
a
n de
r
Spoel
Merge branch 'master'
o
f
git
.
gr
o
macs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-02
David va
n
der Spoel
Ma
d
e removi
n
g
pbc non-static
.
This affects
m
a
n
y
a
na
l
ysi
s
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
avid van der Spoel
M
erge branch 'master
'
o
f git
.
gr
o
macs
.
o
r
g
:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David van der Spoel
Fixed bug
h
tt
p
://bugz
i
ll
a
.
g
r
o
macs
.
org/show_bug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Da
v
id van der S
p
oel
Fixed h
t
tp://bugzil
l
a
.
g
roma
c
s
.
org/show
_
b
u
g
.
cgi?id
=
4
57
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spoel
Merge branch 'master' of
git
.
groma
c
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-30
D
avid van de
r
Spoel
F
ixed bug
i
n b-factors ou
t
put by g_c
o
nfrms
.
They wer
e
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Added m
i
ssing a
r
g
ument step
t
o
trotter_update
.
H
o
w
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Dav
i
d van der Spoel
Merge
branch
'mas
t
er' of git
.
g
romacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-06-27
D
a
vid van d
e
r
S
p
o
el
Updated
CMakeLists
.
txt in n
g
mx
d
irectory to
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoe
l
Fixed many issues r
e
g
ardin
g
t
o
compilation
w
i
th C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
Da
v
i
d
v
a
n der Spoe
l
Fixed Mak
e
file
.
a
m lead
i
ng t
o
w
a
r
nings
.
commit
|
commitdiff
|
tree
2010-06-14
Da
v
id van d
e
r
Spoel
F
i
xed ma
k
e
_
edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
David
v
an der S
p
oel
Merge branch 'mas
t
er' of git
.
gromacs
.
o
r
g
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-06-14
D
avid van d
e
r
Spoel
Added mo
r
e
fixes in comment tex
t
s, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van
d
er Spoel
Fi
x
ed a
l
ot of s
p
elling
e
r
rors i
n
c
omment
s
and do
c
u
m
e
nt
a
t
i
on
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
David van der Sp
o
el
Merge branch
'
master
'
of git
.
gro
m
ac
s
.
org
:
groma
c
s
commit
|
commitdiff
|
tree
2010-06-11
David van
der Spo
e
l
Fi
x
ed force
fi
e
l
d files
for ATP in order to cl
e
ar bug
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van de
r
Spoe
l
Me
r
ge branch 'master' of git
.
gromacs
.
o
rg
:
gromacs
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r
S
poel
Made l
e
gend more or less w
o
r
k in
g_chi
.
Don'
t
know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
v
a
n der Spo
e
l
Fixed SEGV
i
n g_c
h
i as
d
escribed in bu
g
430
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spoel
Added option -
n
opbc to
g
_rmsdi
s
t in order t
o
fix
commit
|
commitdiff
|
tree
2010-06-10
Davi
d
va
n
d
er Sp
o
el
P
edanti
c
c
hange
i
n
the check whether a
f
i
le
n
a
m
e is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spo
e
l
Re
n
am
e
d some programs to follo
w
the
g
_ doc
t
rine: l
u
ck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d van der Spoel
Cleaned up and rena
m
ed files in ngmx directory
t
o bet
t
er
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
a
vid van der Spoel
Renamed so
m
e files in a roundabout
way t
o
adhe
r
e to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Removed
average
.
c,
t
hat
f
u
nctio
n
ality
i
s now in g_analyze
.
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n der Spoel
F
ixed
s
trang
e
typo in gm
x
_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der S
p
oel
Moved warning message i
n
a
d
d_atom
t
y
p
e
to
be
p
r
i
nted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
Davi
d
v
an der Spoel
Made x2to
p
(ve
r
y
) slightly funct
i
onal again
.
Stil
l
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der Spo
e
l
Changed e
r
ror messag
e
f
o
r s
e
t
t
l
e
prob
l
ems, such that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van
d
er Spoel
Added explicit angle in
A
CE d
e
clara
t
ion i
n
gromacs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Da
v
id v
a
n der Spo
e
l
Fixed typ
e
in gmx_morph
.
c
:
e
f
T
RO
-> e
f
T
RX wh
i
ch lead
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
p
oel
Fixed bu
g
39
6
.
In fa
c
t it w
a
s
a
lready fixed pa
r
tl
y
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid
van
d
er Spoel
Fixed
b
ug 401 by implementing th
e
proposed pat
c
h that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Spoel
Fi
x
ed
bug
3
8
1
b
y
adding the number o
f
the first a
t
om
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid van der Spoel
Fix
e
d
b
ug
3
4
9
.
The f
i
le made
with the -v
i
s option has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van d
e
r Spoel
M
e
rge
b
ranch 'master'
o
f git
.
g
r
omacs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-02
David
v
an
d
er Spoel
Remove
d
option
CAN_DT from g
_
m
s
d, since it canno
t
handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
a
n
der Spoel
Increased
buffer size for r
e
a
d
i
n
g in
a whole f
i
le at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoe
l
Merge branc
h
'ma
s
ter' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-25
David
van der
Sp
o
el
Added
one m
o
re!
commit
|
commitdiff
|
tree
2010-05-24
David
van de
r
Spoel
Removed C++ style comments in mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David v
a
n der Spoel
Fix
e
d
co
m
pilation warnings and
r
emoved spuri
o
u
s C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David va
n
der Spoel
Added
1
commit
|
commitdiff
|
tree
2010-05-20
David van de
r
Spoel
Made g_analyze compil
e
again, but
o
t
link yet
.
commit
|
commitdiff
|
tree
2010-05-19
Da
v
id van der Spoel
Merge
branch 'master' of
g
it
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid van d
e
r Spoel
Added check in read_pdb
for existence of t_re
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
Dav
i
d va
n
der Spoel
Added a cool quo
t
e, and removed two comma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der
Spoe
l
M
erge br
a
n
ch 'm
a
s
ter
'
of git
.
g
romac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoe
l
Fix
e
d scatt
e
ring func
t
i
o
n cod
e
in g_rdf
.
A
new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Added mult
i
regre
s
sion an
a
ly
s
is to
g_ana
l
yze
.
See in
f
o
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid v
a
n
d
e
r Spoel
Fixed compilation
i
s
sue in
geminate
.
c due to n
o
n-d
e
fined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
avid van
der Spoel
Mer
g
e
b
ranch '
m
aster' of
git@git
.
gro
m
acs
.
org:g
r
omacs
commit
|
commitdiff
|
tree
2010-05-12
D
avid
v
an der Spoel
Merge
b
ranch 'maste
r
' of
g
it
.
gr
o
macs
.
org:
g
romac
s
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
D
elted two more su
p
erfluous files
commit
|
commitdiff
|
tree
2010-05-11
Da
v
id van der Spoel
Clean
e
d
up in
t
o
p dire
c
tory
.
Moved
a few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Da
v
id
v
a
n d
e
r Spoel
Moved phosphate files into gmx
.
ff d
i
rectory
.
commit
|
commitdiff
|
tree
2010-05-11
D
avid van der Spoel
Mov
e
d propa
n
ol it
p
file
top opl
s
aa
.
f
f
,
re
m
oved
two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
avid van
d
er Spoel
Merge
b
r
anc
h
'
m
aster' of git@git
.
gro
m
acs
.
or
g
:gro
m
acs
commit
|
commitdiff
|
tree
2010-04-30
David van
der Spoel
Added one
commit
|
commitdiff
|
tree
2010-04-26
Davi
d
va
n
der
S
poel
Made hi
s
t
ogramming slightly more
f
l
e
xib
l
e
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
Da
v
id va
n
d
e
r
Spo
e
l
Mer
g
e branch '
m
aster' of git@git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der Spoel
Changed the output of topo
l
ogy files to inclu
d
e the
.
.
.
commit
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commitdiff
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tree
2010-04-06
David van de
r
S
p
oel
Mer
g
e
b
r
anch 'ma
s
ter' of
g
it@g
i
t
.
gromacs
.
org:gr
o
macs
commit
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2010-04-06
David van der Spoe
l
A
dd
e
d
s
ta
t
ement to s
e
t rtp to NULL
.
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2010-04-06
D
avid v
a
n
d
er Spoel
Revert "Added ar
g
ument rtpname t
o
t_atoms_set_resinf
o
.
.
.
commit
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2010-04-06
D
avid van der Spoel
Adde
d
argu
m
e
n
t rtpname to t_atoms_
s
et_resin
f
o to avoid
.
.
.
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2010-04-04
David van de
r
Spoel
Adde
d
one
.
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2010-04-04
David
v
a
n der Spoel
Merge branch '
m
as
t
er' o
f
git
.
gromacs
.
org:gromacs
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