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Fixed bug 349. The file made with the -vis option has the length the user
2010-06-02
D
a
vid van der
Spoe
l
F
i
xed bu
g
349
.
The file ma
d
e with the -vis opti
o
n
h
as
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
David
van der Sp
o
e
l
Merge
branch 'mast
e
r' of git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2010-06-02
David van
d
er Spoel
Removed option CAN_DT from
g
_msd,
s
i
nc
e
it cannot
handle
.
.
.
commit
|
commitdiff
|
tree
2010-06-02
Davi
d
van der Spo
e
l
I
n
creased buffer size for read
i
ng
i
n a who
l
e
f
ile at
.
.
.
commit
|
commitdiff
|
tree
2010-05-25
David van der Spoel
Merge bra
n
ch 'ma
s
t
er'
o
f
g
it
.
g
romacs
.
org:
g
r
o
macs
commit
|
commitdiff
|
tree
2010-05-25
D
avid van der S
p
oel
Add
e
d
one more!
commit
|
commitdiff
|
tree
2010-05-24
Da
v
id van der Spoel
Removed C++ style comments
i
n
mdrun
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Spo
e
l
Fixed comp
i
lation warni
n
gs and
r
emo
v
ed spurious
C+
.
.
.
commit
|
commitdiff
|
tree
2010-05-21
David van der Sp
o
el
Added 1
commit
|
commitdiff
|
tree
2010-05-20
David van de
r
Spoel
M
ade g_a
n
alyze compile again,
b
ut ot link
y
e
t
.
commit
|
commitdiff
|
tree
2010-05-19
David van
der
S
poel
Merge
branch 'master' of
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-19
David van der Spoel
Ad
d
ed check in
read_pdb
fo
r
exis
t
ence of t_resinfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-18
David van der Spoel
Add
e
d a
c
ool quote
,
and removed two comma's in openmp
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spoel
Merge branch 'm
a
s
t
er'
o
f git
.
g
rom
a
cs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-05-16
D
avid van der Spoel
Fixed scattering
f
unction co
d
e
i
n g_rdf
.
A
new file
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
D
a
v
i
d va
n
der Sp
o
el
Add
e
d mu
l
t
i
regression ana
l
ysis to g_analyze
.
See
i
nfo
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der Spo
e
l
Fi
x
ed com
p
ilation i
s
sue in geminate
.
c due to non-defined
.
.
.
commit
|
commitdiff
|
tree
2010-05-16
David van der
S
poel
Merge branch 'master' of git@git
.
gro
m
acs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-05-12
David
van
d
e
r Spo
e
l
M
erge branch 'master
'
of git
.
gr
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
D
avid
v
an der Spoel
Delted two more s
u
perfluous files
commit
|
commitdiff
|
tree
2010-05-11
D
avid van der Spoel
C
leaned up
in top dir
e
c
t
or
y
.
Moved a
few old itp files
.
.
.
commit
|
commitdiff
|
tree
2010-05-11
D
a
vid v
a
n der Spoel
Move
d
phosphate files into gmx
.
ff directory
.
commit
|
commitdiff
|
tree
2010-05-11
David
va
n
der Spoel
M
oved pro
p
anol itp file
t
op oplsaa
.
ff, removed two
.
.
.
commit
|
commitdiff
|
tree
2010-05-02
D
a
vid van der Spoel
Merge
b
ranch 'master
'
of g
i
t@git
.
grom
a
cs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2010-04-30
Davi
d
va
n
der Spoel
Adde
d
one
commit
|
commitdiff
|
tree
2010-04-26
D
a
vid van de
r
Spoel
Made histogram
m
ing slightly more flexible
.
Used in
.
.
.
commit
|
commitdiff
|
tree
2010-04-12
Da
v
id van der Spoel
Me
r
ge branch 'master' of git
@
git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2010-04-12
D
avi
d
v
an der Spoel
Changed t
h
e
o
utput of topolog
y
files to include
t
h
e
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
a
vid van der
Spoe
l
Merge b
r
a
n
ch 'master' of
gi
t
@git
.
g
romacs
.
org
:
gr
o
macs
commit
|
commitdiff
|
tree
2010-04-06
D
avid van d
e
r
Spoe
l
A
d
ded statemen
t
to s
e
t rtp t
o
NULL
.
commit
|
commitdiff
|
tree
2010-04-06
David
va
n
d
er Spoel
Revert "Added argument rtp
n
a
me to
t
_
a
toms_s
e
t_re
s
info
.
.
.
commit
|
commitdiff
|
tree
2010-04-06
D
avid van de
r
Spoel
Added ar
g
ument rtpname t
o
t_atoms_s
e
t_resinf
o
t
o
avoid
.
.
.
commit
|
commitdiff
|
tree
2010-04-04
David van der
S
poel
Added one
.
commit
|
commitdiff
|
tree
2010-04-04
D
avid
v
an
de
r
Sp
o
el
Merge bran
c
h
'
m
a
ster' of git
.
g
ro
m
acs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2010-03-31
David va
n
de
r
Spoel
Added
o
ne
commit
|
commitdiff
|
tree
2010-03-12
David van der Spo
e
l
Merge branch 'mast
e
r' of git
.
grom
a
cs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2010-03-12
David van d
e
r Spoel
Added
f
lush after
w
riting to
d
ebug
file
commit
|
commitdiff
|
tree
2010-03-11
David van d
e
r
Spoel
A
d
e
d func
t
ion copy_t_at
o
ms, upd
a
ted function add_t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-03-10
David van
der Spoel
Mer
g
e
b
ranch 'master' of git@git
.
gromacs
.
o
rg:gr
o
macs
commit
|
commitdiff
|
tree
2010-03-10
Da
v
id van de
r
Sp
o
el
A
d
ded rou
t
in
e
a
dd_t_atoms t
o
increas
e
the leng
t
h of
.
.
.
commit
|
commitdiff
|
tree
2010-02-15
David
va
n
der S
p
oel
Up
d
ate
d
commit
|
commitdiff
|
tree
2010-02-14
D
avid van der Sp
o
e
l
Added funct
i
on to in
c
r
e
ase the
a
rray si
z
es
in a t_atoms
.
.
.
commit
|
commitdiff
|
tree
2010-02-13
Dav
i
d
van
d
er Spoe
l
Replac
e
d
some strcpy by
s
trncpy
t
o
a
v
o
i
d overfl
o
ws
.
commit
|
commitdiff
|
tree
2010-02-09
David van der Spoe
l
Merge br
a
nch '
m
as
t
er' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-02-09
David va
n
d
e
r Spoel
Added an empty line to share/html/Makefil
e
.
a
m to fool
.
.
.
commit
|
commitdiff
|
tree
2010-02-06
David
van der S
p
oel
Fixed htmldir stuff
.
commit
|
commitdiff
|
tree
2010-02-06
D
a
v
id van der
Spoe
l
Repla
c
e
d two str
c
py by s
t
r
nc
p
y in pdbio
.
c to prevent
.
.
.
commit
|
commitdiff
|
tree
2010-02-05
David va
n
der
Spoe
l
Configur
e
now use
s
the --html
d
ir
option
.
commit
|
commitdiff
|
tree
2010-02-05
David van de
r
Spoel
Configu
r
e now
uses th
e
-
-ht
m
ldir option
.
commit
|
commitdiff
|
tree
2010-02-05
D
avid v
a
n der Spoel
Merge branch 'master'
of git
.
gromacs
.
org
:
gro
m
acs
commit
|
commitdiff
|
tree
2010-02-03
David van der Spoel
Removed FF
.
dat f
r
om share/top
/
Makef
i
le
.
a
m
commit
|
commitdiff
|
tree
2010-02-01
David van der Spoel
Merge branch 'master' of git
.
gr
o
macs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2010-01-31
David van der
Spoel
Merge branch 'mas
t
er' of git@g
i
t
.
gro
m
acs
.
o
r
g:gr
o
m
ac
s
commit
|
commitdiff
|
tree
2010-01-31
D
avid van der Spoel
Added file type
.
c
ub for Gaussian cube
f
iles
.
commit
|
commitdiff
|
tree
2010-01-28
David
v
an de
r
Spoel
M
erg
e
br
a
nch 'master' of git@gi
t
.
g
romacs
.
o
rg:grom
a
cs
commit
|
commitdiff
|
tree
2010-01-28
David van der Spoel
Added -nconstr
o
ptio
n
t
o
g_
e
nergy in ord
e
r to get corr
e
ct
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
de
r
Spoel
Renamed function in call to lo
w
_gmxlibfn
commit
|
commitdiff
|
tree
2010-01-28
D
avid v
a
n der Sp
o
el
Added
1
.
commit
|
commitdiff
|
tree
2010-01-27
David
van de
r
Spoel
Now
I've
a
dded all the Mak
e
file
.
am for the force fields
.
commit
|
commitdiff
|
tree
2010-01-27
David van der S
p
oel
Fixe
d
M
a
kefil
e
.
am in share/t
o
p
.
Will
add th
e
Ma
k
ef
i
le
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
David
van der Spoel
Merge branch 'master' of
git
.
g
r
omacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-26
D
a
vid va
n
de
r
S
p
oel
cla
r
ified comment about
w
ater optim
i
zation
commit
|
commitdiff
|
tree
2010-01-23
David
v
an
d
er Spoel
Added a
q
uote
.
commit
|
commitdiff
|
tree
2010-01-22
Da
v
id v
a
n der Spoel
Merge
br
a
nch 'master' o
f
gi
t
@git
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van der Spoel
Ad
d
ed mis
s
ing i
n
itia
t
ion statements in atomp
r
op following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
David va
n
der Spoel
Me
r
ge bra
n
c
h
'master' of
g
it
@
g
i
t
.
gr
o
macs
.
o
r
g
:
g
r
omacs
commit
|
commitdiff
|
tree
2010-01-22
David
van der Spoe
l
Fixed at
o
m
p
rop such
t
h
at
i
t (again) only reads
t
he
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
Fix
e
d comment for g_energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
David van d
e
r Spoel
Fixed
erroneous
implementation of calc
u
l
atio
n
o
f
Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spo
e
l
Mad
e
programs less verbose abo
u
t at
o
m
props
a
n
d
about
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spoel
F
i
xed h
e
lp o
u
tpu
t
in g_energy such th
a
t
the fluctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d van der S
p
oe
l
Merge branc
h
'ma
s
ter' of git@git
.
gromac
s
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-21
Da
v
id van
der Spoel
Added proper fluctuati
o
n output to
g_energy
.
Now we
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
v
i
d
v
a
n der Sp
o
e
l
Me
r
ge branch 'ma
s
ter' of
g
it
@
git
.
g
ro
m
acs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2010-01-19
Da
v
id v
a
n
d
er Spoe
l
M
e
rge branc
h
'master' of g
i
t
@git
.
grom
a
cs
.
or
g
:gr
o
ma
c
s
commit
|
commitdiff
|
tree
2010-01-11
David van
der
Spoe
l
Del
e
ted old file
commit
|
commitdiff
|
tree
2009-12-22
David
van
d
er Spoel
Merge bran
c
h 'ma
s
t
e
r' o
f
git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-12-22
Dav
i
d van der Spoel
Added 1
commit
|
commitdiff
|
tree
2009-12-21
David van der Spoe
l
Mer
g
e branch
'm
a
ster' of g
i
t@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van der
S
p
oel
Merge bra
n
ch '
m
a
ster' of g
i
t@git
.
groma
c
s
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2009-12-14
David van der Spoel
C
h
anged atomnumber fo
r
OS
(opls_179, opls_180) t
o
8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
Davi
d
va
n
der Spoel
Merge branch 'm
a
ster' of g
i
t
.
gromacs
.
org:
g
romacs
commit
|
commitdiff
|
tree
2009-12-07
D
a
vid v
a
n der
Spoel
Up
d
ated
commit
|
commitdiff
|
tree
2009-12-01
David van
d
e
r
Spoel
Merge bran
c
h
'
m
aster
'
of git@git
.
g
ro
m
a
cs
.
o
rg:
g
ro
m
acs
commit
|
commitdiff
|
tree
2009-12-01
Da
v
id va
n
der Spo
e
l
A
dde
d
include/vm
d
io
.
h to the i
n
stal
l
able headers due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
David va
n
der Spo
e
l
Merge bran
c
h '
m
a
ste
r
' o
f
g
it@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-11-30
D
avid van
d
e
r S
p
oel
Me
r
ge bra
n
ch 'master' of git@
g
it
.
g
rom
a
cs
.
o
rg:
g
romacs
commit
|
commitdiff
|
tree
2009-11-15
David
v
a
n
der Spoel
Merge bran
c
h 'master' of git@git
.
gromacs
.
org:gro
m
acs
commit
|
commitdiff
|
tree
2009-11-15
D
avid
v
an
der
Spoel
Added
check
f
or
chdir re
t
urn v
a
l
u
e
.
commit
|
commitdiff
|
tree
2009-11-10
David van d
e
r Spoel
Merge br
a
n
ch '
m
ast
e
r' of g
i
t@gi
t
.
g
r
o
macs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-10
D
avid
v
an der
S
p
o
el
Added 2!!!
commit
|
commitdiff
|
tree
2009-10-25
David van der
S
poel
Merge branch '
m
ast
e
r
'
of
g
it@git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-10-16
Da
v
id van der
S
poel
M
erge
b
ranch 'master' of
git
@
git
.
gromacs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-09-18
Davi
d
van der Spoel
Added a
lot of h
e
lp text
commit
|
commitdiff
|
tree
2009-09-18
D
avid van der Spoel
Rem
o
ved confusing -
-
disable-nice
commit
|
commitdiff
|
tree
2009-09-18
D
avid van der Spoel
Merge br
a
nch
'
master' of git
.
gromacs
.
org
:
grom
a
c
s
commit
|
commitdiff
|
tree
2009-09-18
D
a
v
id van der Spoel
Ad
d
ed functional
i
ty to change
d
irectories a
n
d
back
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
David van
der Sp
o
el
F
i
x
ed c
o
mpil
a
tion issue
.
commit
|
commitdiff
|
tree
2009-09-17
David van der
Spoel
M
e
rge b
r
a
n
c
h 'master'
o
f git@
g
it
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-15
Da
v
id van de
r
Spoel
Made
regula
r
h
i
stogram for g_clustiz
e
to repre
s
ent
.
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