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Properly define Bromine in amber forcefields
2018-11-01
Paul Bau
e
r
Properly define Bromine in am
b
e
r
f
o
rcefields
commit
|
commitdiff
|
tree
2018-10-18
Pa
u
l
Bauer
Fi
x
segmenta
t
ion faul
t
in
g
m
x
helix
commit
|
commitdiff
|
tree
2018-10-11
P
aul Bauer
Add short security notice
commit
|
commitdiff
|
tree
2018-09-27
Pau
l
Bauer
Add
mindist output
f
ile che
c
k
commit
|
commitdiff
|
tree
2018-08-23
Paul Bauer
U
p
date to p
r
epare
f
or
2
0
18
.
4 point release
commit
|
commitdiff
|
tree
2018-08-23
Pau
l
Bauer
Version 20
1
8
.
3
commit
|
commitdiff
|
tree
2018-08-22
Paul Bauer
Fix
t
r
jconv when r
u
nning without a structure file
commit
|
commitdiff
|
tree
2018-08-01
Pau
l
Bauer
Fix -skip optio
n
for
g
mx rms
commit
|
commitdiff
|
tree
2018-07-30
Pa
u
l B
a
uer
Fix bfact
o
r output
commit
|
commitdiff
|
tree
2018-06-08
Paul Bauer
Fix gmx
s
olvate with multiple
s
olvent
molecule
types
commit
|
commitdiff
|
tree
2018-06-06
Pau
l
Bauer
F
i
x P
Q
R file output
commit
|
commitdiff
|
tree
2018-05-30
P
a
ul Bauer
Disall
o
w use of e
m
pty
b
ox i
n
fo
r
mation in solvent files
commit
|
commitdiff
|
tree
2018-04-18
P
a
u
l Baue
r
Remov
e
o
b
sol
e
te
va
r
iable prec gro fil
e
output
commit
|
commitdiff
|
tree
2018-01-04
Paul
B
auer
Fix
gm
x
msd wh
e
n using
COM remo
v
a
l and molec
u
les
commit
|
commitdiff
|
tree
2018-01-03
P
a
ul Bauer
Corr
e
c
t dihedral restraint section i
n
Manual
commit
|
commitdiff
|
tree
2017-12-14
Paul Bauer
Remove
P
BC before g
e
n
e
rati
n
g TPR with
g
ro
u
p scheme
commit
|
commitdiff
|
tree
2017-12-11
Paul
B
au
e
r
Fewer mes
s
ages when -cpi fi
l
e is n
o
t prese
n
t
commit
|
commitdiff
|
tree
2017-12-11
Pa
u
l
B
auer
Disa
l
low combinati
o
n of PME-use
r
and verl
e
t cuto
f
f
commit
|
commitdiff
|
tree
2017-12-08
Paul Bauer
Add information regarding
x
lc c
o
mpiler
commit
|
commitdiff
|
tree
2017-11-27
Paul Bauer
Add GPU task informat
i
o
n to
user-guide
commit
|
commitdiff
|
tree
2017-11-21
P
aul Ba
u
er
F
i
rst general additions
to the d
o
cum
e
ntation
commit
|
commitdiff
|
tree
2017-11-01
Paul Bauer
Sm
a
ll
change to La
T
eX manual generation
commit
|
commitdiff
|
tree
2017-11-01
P
a
ul Bauer
Fi
x
ing mis
s
ing reference
s
in
web documentation
commit
|
commitdiff
|
tree
2017-10-11
Pau
l
Bauer
Chang
e
t
o modules
f
or build of web
d
ocumentation
commit
|
commitdiff
|
tree