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Added citation for scattering factors. Used in g_rdf only.
2010-07-14
Da
v
i
d v
a
n der Spoel
A
dd
e
d ci
t
a
t
ion for scatterin
g
factors
.
Used in g_rdf
.
.
.
commit
|
commitdiff
|
tree
2010-07-14
D
a
vi
d
v
an
d
er Spoel
Added more atoms to the scattering factor d
a
ta file
.
commit
|
commitdiff
|
tree
2010-07-14
David van der Spoel
Fi
x
e
d
b
ug 462
.
pdb
2
gmx sho
u
l
d now
p
roduce
the correct
.
.
.
commit
|
commitdiff
|
tree
2010-07-13
David van
d
e
r
S
p
oel
Fi
x
e
d bug
4
6
6
by comm
e
n
t
ing
out
t
he of
f
ending lines
.
.
.
commit
|
commitdiff
|
tree
2010-07-12
David van der Spoel
Merg
e
b
r
anch '
m
aster' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-07-12
D
avid van der Spoel
Added initializ
a
t
i
on of
pbc stru
c
t in g
e
n
b
orn
.
c
.
commit
|
commitdiff
|
tree
2010-07-09
David van der Sp
o
el
Adde
d
initial
i
zation of pbc
struct
u
r
e
before calc_gb_f
o
rces
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der
Spoel
Merge br
a
n
c
h 'master' of gi
t
.
grom
a
cs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-08
David van
der Spoel
Adde
d
bondedtypes se
c
tion to
r
tp
f
iles
.
It
mig
h
t be
.
.
.
commit
|
commitdiff
|
tree
2010-07-08
David van der Spoel
R
e
moved possib
l
e SEGVs
in
rmpb
c
in case ePBC = No
.
commit
|
commitdiff
|
tree
2010-07-08
David
v
a
n
der S
p
oel
Merge branch 'master' of git
.
g
romacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-07-07
David
v
an
d
er
S
p
o
el
M
e
r
g
e branch 'master
'
of git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-07-07
David
v
an der Spoel
Fixed miserable
bug
in
commrec
.
h where
a
n int a
r
ray
.
.
.
commit
|
commitdiff
|
tree
2010-07-06
David
van der Sp
o
el
Fixed
b
u
g
in gmx
_
sum
f
_comm w
h
ere a double array was
.
.
.
commit
|
commitdiff
|
tree
2010-07-05
Davi
d
v
an de
r
Spoe
l
Merge br
a
nch 'maste
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-05
David van d
e
r
S
p
oel
Merge br
a
nch 'master' of gi
t
.
gromacs
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-07-05
David v
a
n der
Spoel
Add
e
d
sf
a
c
t
or
.
da
t
to the insta
l
lation targets
in sh
a
re
.
.
.
commit
|
commitdiff
|
tree
2010-07-03
Da
v
id v
a
n
d
er
Spo
e
l
F
ixed include statemen
t
s such that double precision
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van der Spoel
Merge branch
'
master' of g
i
t
.
gromacs
.
or
g
:grom
a
cs
commit
|
commitdiff
|
tree
2010-07-02
D
a
vid van der Sp
o
el
M
a
de
removing pbc
non-static
.
T
h
is affect
s
many analysis
.
.
.
commit
|
commitdiff
|
tree
2010-07-02
David va
n
der Spoel
Merge br
a
nch 'maste
r
'
of git
.
gr
o
m
acs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
David
van der S
p
oe
l
Fixed bug
h
ttp:/
/
b
u
gzilla
.
g
romacs
.
org/sh
o
w
_
b
ug
.
cgi
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
David van der Spo
e
l
Fi
x
e
d
http://bugzilla
.
gromacs
.
org/show_bug
.
cgi?
i
d=457
.
.
.
commit
|
commitdiff
|
tree
2010-06-30
Dav
i
d v
a
n
d
e
r Spoel
Merge
b
ranch '
m
ast
e
r' of git
.
gr
o
m
a
cs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-06-30
David
van d
e
r S
p
oe
l
Fixed b
u
g i
n
b
-
f
a
ctors output by g_co
n
frms
.
They w
e
re
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
Da
v
id van der
S
poel
Added miss
i
ng argument s
t
ep to trotter_update
.
How
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
David van der
Spoel
Merge
bra
n
ch 'ma
s
t
e
r' of git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-06-27
David van der Spoel
Update
d
CMakeLi
s
ts
.
txt in ngmx directory t
o
exclude
.
.
.
commit
|
commitdiff
|
tree
2010-06-27
D
avid va
n
der Spoel
Fixed ma
n
y
i
ssues regarding t
o
compilation with C+
.
.
.
commit
|
commitdiff
|
tree
2010-06-18
David
va
n
der Spoel
F
ixed
Makefile
.
am leading to warnings
.
commit
|
commitdiff
|
tree
2010-06-14
D
avid van
der Spoel
Fixed make_edi
.
c
commit
|
commitdiff
|
tree
2010-06-14
D
avid van der Spo
e
l
M
erge branch 'ma
s
ter' of git
.
g
r
omacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-06-14
D
a
vid van der
S
p
oe
l
Added more fixes in comment texts, generously provided
.
.
.
commit
|
commitdiff
|
tree
2010-06-12
David van d
e
r
Spoel
Fixed a
lot of sp
e
l
ling errors i
n
c
ommen
t
s and doc
u
menta
t
ion
.
.
.
commit
|
commitdiff
|
tree
2010-06-11
D
a
vid van der Spoel
Merge branch 'maste
r
' o
f
git
.
gromacs
.
o
r
g:g
r
oma
c
s
commit
|
commitdiff
|
tree
2010-06-11
David van der Spoel
Fixed force
f
ield
f
il
e
s for ATP in
order t
o
cle
a
r
b
ug
commit
|
commitdiff
|
tree
2010-06-10
David
v
a
n
d
er Spoel
Me
r
g
e branch 'mast
e
r' of git
.
gro
m
acs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-06-10
David van de
r
Spoel
Made legend
m
ore
or les
s
work
i
n g_chi
.
Do
n
't
know
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David van der Spo
e
l
Fixed SEG
V
i
n g_chi
a
s
descr
i
bed
in bug 430
.
commit
|
commitdiff
|
tree
2010-06-10
David van d
e
r Sp
o
el
Added option
-
nop
b
c to g_rmsdist in orde
r
to fix
commit
|
commitdiff
|
tree
2010-06-10
David v
a
n de
r
Spoel
Pedantic change in the check whether a file
n
am
e
is
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Dav
i
d va
n
de
r
Spoel
Rename
d
so
m
e programs to
f
o
l
l
ow the
g
_ doctrine:
l
uck
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der Spoel
Cleane
d
up
a
nd
renamed
fi
l
es in ngmx
di
r
e
c
tory to better
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
Da
v
id v
a
n der Spoel
Re
n
amed some
fil
e
s in
a
roundabout way
t
o adhe
r
e to
.
.
.
commit
|
commitdiff
|
tree
2010-06-10
D
avi
d
van der Spoe
l
Rem
o
v
e
d
averag
e
.
c, that functionality is now in
g_a
n
a
lyze
.
commit
|
commitdiff
|
tree
2010-06-10
David va
n
der
S
p
o
el
Fixed
stran
g
e typo
i
n gmx_dih
.
c
commit
|
commitdiff
|
tree
2010-06-06
David van der Spoel
Moved warning messa
g
e
in
a
dd_
a
tomtype to be p
r
inted
.
.
.
commit
|
commitdiff
|
tree
2010-06-03
David van der Spo
e
l
M
a
de x2top (very) slightl
y
f
u
nctional a
g
ain
.
Still
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David v
a
n der
S
poel
Changed
e
rror message fo
r
settle problems,
s
uch tha
t
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
avid
van d
e
r Spo
e
l
Added explicit ang
l
e
i
n ACE
declar
a
t
i
o
n
in gr
o
macs
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
va
n
der Spoel
Fixed t
y
pe in gmx_morph
.
c: efTRO -> e
f
TRX which le
a
d
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van de
r
Sp
o
el
Fixed bug 396
.
I
n fact it was alr
e
a
d
y
fixed partly
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van d
e
r Spo
e
l
Fix
e
d bu
g
401 by imp
l
ementing the proposed patch that
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
p
o
el
Fixed bug 381 by addi
n
g the numb
e
r
of th
e
first atom
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Fixed bu
g
34
9
.
The
f
il
e
made with the -vis option has
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
v
a
n
der
Sp
o
el
Merge
b
ranch
'
maste
r
' of g
i
t
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-06-02
David van der
S
poe
l
Re
m
oved o
p
ti
o
n CAN_DT from g_msd,
s
i
n
ce
it ca
n
n
ot handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
D
a
vid van der Spoel
I
ncreased b
u
ffer
size f
o
r reading in a
who
l
e file a
t
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David
v
an
der Spoel
Merge bra
n
c
h 'master' of g
i
t
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-05-25
D
a
vid van der Spoel
Added o
n
e m
o
re!
commit
|
commitdiff
|
tree
2010-05-24
David v
a
n d
e
r Spoel
Remo
v
ed C
+
+ sty
l
e comme
n
t
s
in mdr
u
n
.
commit
|
commitdiff
|
tree
2010-05-21
David van der
S
poel
Fixed
c
ompilation warni
n
gs and removed spuri
o
u
s
C
+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
D
avid
v
an der Sp
o
el
A
d
ded 1
commit
|
commitdiff
|
tree
2010-05-20
David van der S
p
oel
M
a
d
e
g
_
analyze compile
aga
i
n, but ot
link yet
.
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid va
n
d
e
r
S
poel
Me
r
ge
b
ranch
'
master' of
g
it
.
gromacs
.
o
r
g:groma
c
s
commit
|
commitdiff
|
tree
2010-05-19
D
a
vid van der Sp
o
el
Added check
i
n read_pdb
for exi
s
t
en
c
e
of t_resi
n
fo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David va
n
d
er
S
poel
Ad
d
ed
a
cool qu
o
te, and r
e
m
o
ved two
c
omma's
in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Merge bra
n
ch
'
master' of git
.
groma
c
s
.
org
:
gromacs
commit
|
commitdiff
|
tree
2010-05-16
David van der
S
poel
F
ixed s
c
atter
i
ng function co
d
e in
g
_rdf
.
A
new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
Da
v
id van der Spoel
Added m
u
lti
r
eg
r
ession analysi
s
to g
_
a
n
a
l
y
z
e
.
See info
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van d
e
r Spoel
Fixed compilation issue
i
n geminate
.
c
due
t
o
n
o
n-de
f
i
n
ed
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van
der Spoel
Merge branc
h
'mast
e
r
'
o
f
git@git
.
gr
o
mac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David van der Spoel
Merge bran
c
h
'master'
o
f
git
.
groma
c
s
.
org
:
gromac
s
commit
|
commitdiff
|
tree
2010-05-12
David van der
Spoel
Delted two more superfluous files
commit
|
commitdiff
|
tree
2010-05-11
David van der Spoe
l
Cleaned up
i
n t
o
p directory
.
Moved a few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
Da
v
id
v
an der Spoel
Moved phosphate files into gmx
.
f
f
dire
c
tor
y
.
commit
|
commitdiff
|
tree
2010-05-11
D
a
vid
van der Spo
e
l
Move
d
pro
p
anol it
p
f
ile
t
o
p
oplsaa
.
ff, remov
e
d two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
a
vid
v
an der
S
poe
l
M
erge branch 'master' o
f
git@git
.
grom
a
cs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-04-30
David v
a
n der Spoel
Added o
n
e
commit
|
commitdiff
|
tree
2010-04-26
Dav
i
d
van
der Spoel
Mad
e
his
t
o
g
ra
m
min
g
sl
i
ghtly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
Davi
d
van
der Spoel
M
e
rge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-04-12
David van der S
p
oel
C
hanged
the output of topology files to incl
u
de the
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spoe
l
Me
r
ge bran
c
h 'mast
e
r' of git
@
gi
t
.
gromacs
.
o
r
g
:gromac
s
commit
|
commitdiff
|
tree
2010-04-06
David van
d
er
Spoel
Added statement to s
e
t rt
p
to NULL
.
commit
|
commitdiff
|
tree
2010-04-06
Dav
i
d van
der Spoel
Revert "Added argument rtpname to t_atoms_
s
et_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
David van der Spo
e
l
Added
argument rtpname to
t_atoms_s
e
t_r
e
sinfo
to avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
D
avi
d
va
n
der
S
poel
Add
e
d o
n
e
.
commit
|
commitdiff
|
tree
2010-04-04
Davi
d
van der Spoe
l
Merg
e
branch
'master' of git
.
groma
c
s
.
org:gro
m
a
c
s
commit
|
commitdiff
|
tree
2010-03-31
David va
n
der Spoel
A
d
ded o
n
e
commit
|
commitdiff
|
tree
2010-03-12
David van der Spoel
M
er
g
e branch 'ma
s
ter' of g
i
t
.
grom
a
c
s
.
o
rg:g
r
o
macs
commit
|
commitdiff
|
tree
2010-03-12
David
van der Spoel
A
dded flush afte
r
writing to debug file
commit
|
commitdiff
|
tree
2010-03-11
David van
d
er Spoel
Ade
d
func
t
ion copy_t_atoms,
updat
e
d function add_t
_
atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
D
a
vid van der Spoel
M
erge branc
h
'master' o
f
gi
t
@git
.
g
r
o
m
acs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-03-10
David van de
r
Spoel
A
d
ded routi
n
e add_t_atoms to incre
a
se the
le
n
gth of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
Da
v
i
d
v
an d
e
r Spoel
Updated
commit
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commitdiff
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tree
2010-02-14
Dav
i
d v
a
n
der Spoel
Added function
t
o in
c
rease the arr
a
y
sizes in
a
t
_
a
t
o
ms
.
.
.
commit
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commitdiff
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2010-02-13
David van
d
er Spoe
l
Repl
a
ced some strcpy by strnc
p
y
t
o
avoid overf
l
ows
.
commit
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commitdiff
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tree
2010-02-09
D
avid
v
an der Spoel
M
er
g
e branc
h
'master' of git@g
i
t
.
gr
o
macs
.
org:gro
m
acs
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commitdiff
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2010-02-09
David v
a
n der
S
p
oel
Adde
d
a
n e
m
pty line to share/html/
M
akefile
.
am
t
o fool
.
.
.
commit
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tree
2010-02-06
D
avid v
a
n der
Spoel
Fi
x
ed htmldir s
t
uff
.
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