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Added -nconstr option to g_energy in order to get correct Cp/Cv when
2010-01-28
D
a
vid van d
e
r Spoel
Added -nco
n
str
o
p
t
io
n
t
o g_energy in order to g
e
t co
r
r
ect
.
.
.
commit
|
commitdiff
|
tree
2010-01-28
David va
n
der Spoel
Renamed f
u
n
c
t
i
o
n i
n
call to
l
ow
_
gmx
l
i
bfn
commit
|
commitdiff
|
tree
2010-01-27
D
a
vid
van der Spoel
Now I've added
a
l
l
t
he M
a
ke
f
i
l
e
.
am for the force fields
.
commit
|
commitdiff
|
tree
2010-01-27
David
v
a
n der Spoel
Fixed Makefil
e
.
am i
n
share/top
.
W
ill add the Ma
k
efile
.
.
.
commit
|
commitdiff
|
tree
2010-01-26
Dav
i
d
van d
e
r Spoel
Merge branch 'master' of git
.
gromacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2010-01-26
Dav
i
d van d
e
r
S
poel
c
l
a
ri
f
ied commen
t
abou
t
water optimiz
a
tion
commit
|
commitdiff
|
tree
2010-01-23
D
avid
v
a
n der Spoel
Ad
d
e
d a q
u
o
te
.
commit
|
commitdiff
|
tree
2010-01-22
Dav
i
d van
d
e
r Spoel
Merge branch 'master' of g
i
t
@git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2010-01-22
David van de
r
S
poe
l
Adde
d
miss
i
ng ini
t
i
a
t
i
o
n
statem
e
nts in atompro
p
following
.
.
.
commit
|
commitdiff
|
tree
2010-01-22
Da
v
id van
d
er Spo
e
l
M
e
rge bran
c
h
'master' of git@g
i
t
.
gromacs
.
org
:
gr
o
m
acs
commit
|
commitdiff
|
tree
2010-01-22
D
a
vid van der Spoel
F
ixed at
o
mprop such that
it (again) only rea
d
s th
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der Spo
e
l
Fixed c
o
mme
n
t
f
or g_energy -h as well
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid van der Spoel
Fixe
d
er
r
o
n
eous imp
l
ementation of
c
a
lcu
l
a
t
ion of Cp
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
D
a
vid
va
n
d
e
r
S
poel
Made programs les
s
verbose about atomprops
and ab
o
ut
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David van der S
p
oel
F
i
xed help ou
t
put in g_energy such that the fl
u
ctuation
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
David
v
a
n
der Spoe
l
M
e
rge bran
c
h '
m
as
t
er'
of git@git
.
gromacs
.
org
:
grom
a
c
s
commit
|
commitdiff
|
tree
2010-01-21
David
van
d
er Spoe
l
Adde
d
p
roper
f
luctua
t
ion outp
u
t
to
g
_energy
.
Now w
e
.
.
.
commit
|
commitdiff
|
tree
2010-01-21
Dav
i
d v
a
n der Spoel
Merge br
a
n
ch
'
m
aster' of git@git
.
gr
o
macs
.
o
r
g:g
r
omacs
commit
|
commitdiff
|
tree
2010-01-19
Dav
i
d
van der Spoel
Merge bran
c
h 'ma
s
ter' of git@git
.
gromacs
.
o
r
g:gromacs
commit
|
commitdiff
|
tree
2010-01-11
David v
a
n de
r
Spoel
Deleted o
l
d fil
e
commit
|
commitdiff
|
tree
2009-12-22
David van
der Sp
o
el
Me
r
ge bran
c
h 'master' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-22
David van der Spo
e
l
Added 1
commit
|
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|
tree
2009-12-21
Davi
d
van d
e
r Spoel
M
e
rge branch 'mast
e
r' of git@git
.
gromacs
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-12-14
David van der Sp
o
el
Merge b
r
anch 'ma
s
ter' of git@g
i
t
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-12-14
Davi
d
van d
e
r Sp
o
el
Ch
a
nged at
o
mnum
b
e
r
for OS
(opls_179,
o
pls_1
8
0) to 8
.
.
.
commit
|
commitdiff
|
tree
2009-12-07
David
v
an der S
p
oel
Me
r
ge branch 'ma
s
t
er' of git
.
gromacs
.
org:groma
c
s
commit
|
commitdiff
|
tree
2009-12-07
David van der Spoel
Update
d
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
M
erge branch 'master' of git@
g
it
.
g
romacs
.
o
r
g
:gro
m
a
cs
commit
|
commitdiff
|
tree
2009-12-01
David van der Spoel
Ad
d
ed include
/
vmdio
.
h to the inst
a
l
l
able heade
r
s due
.
.
.
commit
|
commitdiff
|
tree
2009-12-01
D
a
vid
van der Spoel
Merge branc
h
'master' of g
i
t@git
.
grom
a
c
s
.
org:gro
m
a
cs
commit
|
commitdiff
|
tree
2009-11-30
David van der
Spoel
Merge branch 'master' o
f
git@gi
t
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-11-15
David
v
a
n
der Spoel
M
e
rge branch 'master' of git@git
.
g
r
omacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-11-15
D
a
vid van der
S
poel
A
d
ded check
f
o
r c
h
dir return value
.
commit
|
commitdiff
|
tree
2009-11-10
David van der Sp
o
el
Me
r
ge branch 'master'
of git@git
.
gromacs
.
org:grom
a
cs
commit
|
commitdiff
|
tree
2009-11-10
David van
de
r
Spoel
Add
e
d
2
!
!
!
commit
|
commitdiff
|
tree
2009-10-25
Da
v
id van der Spoel
M
erge b
r
anch '
m
aster' of git@git
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-10-16
David van der Spoel
Merge branch 'master'
of git@git
.
gromacs
.
org:
g
rom
a
cs
commit
|
commitdiff
|
tree
2009-09-18
Da
v
id v
a
n der
Spoel
Added a lot of
help text
commit
|
commitdiff
|
tree
2009-09-18
David van d
e
r Spoel
Removed
confusing -
-
disable-nice
commit
|
commitdiff
|
tree
2009-09-18
David van
d
er
S
poel
Merge branch 'mas
t
er' o
f
git
.
gromac
s
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-18
Davi
d
van der
S
poe
l
Adde
d
f
u
n
ctionalit
y
to change d
i
r
e
ctories and back
.
.
.
commit
|
commitdiff
|
tree
2009-09-18
David van de
r
S
poel
Fi
x
e
d comp
i
lation i
s
sue
.
commit
|
commitdiff
|
tree
2009-09-17
David van d
e
r
Spoel
Me
r
g
e branc
h
'master' of
g
it@g
i
t
.
gromacs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-09-15
David van der Spoel
Mad
e
regular histogr
a
m for g_clusti
z
e t
o
re
p
resent
.
.
.
commit
|
commitdiff
|
tree
2009-09-14
David van
d
er Spoel
M
erge bran
c
h 'master'
o
f git@g
i
t
.
gromacs
.
org:gromac
s
commit
|
commitdiff
|
tree
2009-09-14
David van der Spoel
M
er
g
e bra
n
ch 'maste
r
' of git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-09-14
D
a
vid va
n
der Spoel
Made statistics wo
r
k with on
l
y 1 data point
commit
|
commitdiff
|
tree
2009-09-02
D
a
vi
d
v
a
n
d
er Spoel
Merge br
a
nch 'master' of git@git
.
gro
m
acs
.
org:
g
roma
c
s
commit
|
commitdiff
|
tree
2009-09-02
David van der Spoel
M
e
r
g
e
branch
'm
a
s
ter'
o
f g
i
t@
g
i
t
.
gromac
s
.
org:gr
o
macs
commit
|
commitdiff
|
tree
2009-08-31
David van der Spo
e
l
Merge branc
h
'master
'
of git@git
.
gro
m
acs
.
o
rg:gromacs
commit
|
commitdiff
|
tree
2009-08-27
Da
v
id v
a
n der Spo
e
l
Merge branch 'master' of git
.
g
romacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
D
avid
v
an
der Spoel
Made t
h
read stuff optiona
l
commit
|
commitdiff
|
tree
2009-08-27
D
av
i
d
van der Sp
o
el
Merge bran
c
h 'ma
s
ter' of
g
it@gi
t
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-27
D
a
vid v
a
n der Spoel
A
d
ded fatal error
commit
|
commitdiff
|
tree
2009-08-27
Davi
d
van d
e
r Spoel
Made out
p
u
t
sp
a
cier
commit
|
commitdiff
|
tree
2009-08-27
D
a
vid van der Spoel
Added missin
g
filename
commit
|
commitdiff
|
tree
2009-08-26
David van der Spoel
Made co
m
pilable ag
a
in
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d
v
an der Sp
o
e
l
Merge branch 'master' of git@git
.
gromacs
.
org:gromacs
commit
|
commitdiff
|
tree
2009-08-11
Dav
i
d van d
e
r
S
poel
Fixed
a
couple o
f
things r
e
lated to new
r
esidue
numbering
.
commit
|
commitdiff
|
tree
2009-08-04
D
a
v
i
d
van der
S
poel
F
ix
e
d i j bbug
.
commit
|
commitdiff
|
tree
2009-08-04
David
v
an de
r
Sp
o
el
Add
e
d extra output
commit
|
commitdiff
|
tree
2009-08-04
David van
der Spoel
Merge branch 'master'
o
f
git@
g
it
.
grom
a
cs
.
org:grom
a
c
s
commit
|
commitdiff
|
tree
2009-08-04
David van der
S
poel
Fixed
bugs
commit
|
commitdiff
|
tree
2009-07-31
David van
de
r
Spoel
Ad
d
ed comments and citat
i
on
commit
|
commitdiff
|
tree
2009-07-31
David va
n
der
Spoel
Re-adde
d
e
hole: no
w
i
n
wo
r
king
shape
commit
|
commitdiff
|
tree
2009-07-19
David van der
Spoel
Rem
o
ved dou
b
les
commit
|
commitdiff
|
tree
2009-07-10
Davi
d
van der Spoel
Merge branch 'mas
t
er' of gi
t
@gi
t
.
gromacs
.
or
g
:gromac
s
commit
|
commitdiff
|
tree
2009-07-10
David van
d
er Spoel
Fixed erro
n
e
o
u
s
ch
e
cks for NULL pointers
.
commit
|
commitdiff
|
tree
2009-07-01
David
v
an
d
er Spoel
S
et bView t
o
FALSE by de
f
au
l
t
commit
|
commitdiff
|
tree
2009-06-26
David va
n
der S
p
oel
Merge b
r
a
n
ch 'master
'
of git@git
.
g
romacs
.
or
g
:gromacs
commit
|
commitdiff
|
tree
2009-06-26
D
a
v
i
d
va
n
d
e
r Spoel
Fixed missing genborn
.
h
commit
|
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|
tree