repo.or.cz
/
gromacs.git
/
tree
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
history
|
HEAD
|
snapshot (
tar.gz
zip
)
Merge branch release-2016 into release-2018
[gromacs.git]
/
src
/
gromacs
/
mdlib
/
tree
9f8f486219f1db44a0ba7eb8cec5c3853ba9b792
drwxr-xr-x
..
-rw-r--r--
2075
CMakeLists.txt
blob
|
blame
|
history
|
raw
-rw-r--r--
23784
broadcaststructs.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3334
broadcaststructs.h
blob
|
blame
|
history
|
raw
-rw-r--r--
42811
calc_verletbuf.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6010
calc_verletbuf.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3680
calcmu.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2267
calcmu.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7544
calcvir.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
80855
clincs.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5391
compute_io.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2183
compute_io.h
blob
|
blame
|
history
|
raw
-rw-r--r--
44027
constr.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
13740
constr.h
blob
|
blame
|
history
|
raw
-rw-r--r--
55987
coupling.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
31633
csettle.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8578
ebin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3735
ebin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
47045
expanded.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2697
expanded.h
blob
|
blame
|
history
|
raw
-rw-r--r--
30540
force.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8366
force.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2828
force_flags.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2043
forcerec-threading.h
blob
|
blame
|
history
|
raw
-rw-r--r--
107281
forcerec.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5980
forcerec.h
blob
|
blame
|
history
|
raw
-rw-r--r--
49504
genborn.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7422
genborn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
34199
genborn_allvsall.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3434
genborn_allvsall.h
blob
|
blame
|
history
|
raw
-rw-r--r--
18932
gmx_omp_nthreads.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4713
gmx_omp_nthreads.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13749
groupcoord.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10373
groupcoord.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5111
integrator.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10510
main.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3096
main.h
blob
|
blame
|
history
|
raw
-rw-r--r--
21026
md_support.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5456
md_support.h
blob
|
blame
|
history
|
raw
-rw-r--r--
17027
mdatoms.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4369
mdatoms.h
blob
|
blame
|
history
|
raw
-rw-r--r--
51071
mdebin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6675
mdebin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
23661
mdebin_bar.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
8894
mdebin_bar.h
blob
|
blame
|
history
|
raw
-rw-r--r--
15456
mdoutf.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4632
mdoutf.h
blob
|
blame
|
history
|
raw
-rw-r--r--
6955
mdrun.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5380
mdsetup.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3431
mdsetup.h
blob
|
blame
|
history
|
raw
-rw-r--r--
105042
minimize.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2294
minimize.h
blob
|
blame
|
history
|
raw
-rw-r--r--
8579
nb_verlet.h
blob
|
blame
|
history
|
raw
-rw-r--r--
53093
nbnxn_atomdata.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5273
nbnxn_atomdata.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3371
nbnxn_consts.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
nbnxn_cuda
tree
|
history
-rw-r--r--
7008
nbnxn_gpu.h
blob
|
blame
|
history
|
raw
-rw-r--r--
12807
nbnxn_gpu_common.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2646
nbnxn_gpu_common_utils.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5550
nbnxn_gpu_data_mgmt.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2283
nbnxn_gpu_jit_support.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2162
nbnxn_gpu_types.h
blob
|
blame
|
history
|
raw
-rw-r--r--
3535
nbnxn_gpu_types_common.h
blob
|
blame
|
history
|
raw
-rw-r--r--
51546
nbnxn_grid.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4022
nbnxn_grid.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13009
nbnxn_internal.h
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
nbnxn_kernels
tree
|
history
drwxr-xr-x
-
nbnxn_ocl
tree
|
history
-rw-r--r--
15981
nbnxn_pairlist.h
blob
|
blame
|
history
|
raw
-rw-r--r--
155488
nbnxn_search.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4075
nbnxn_search.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10443
nbnxn_search_simd_2xnn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
13238
nbnxn_search_simd_4xn.h
blob
|
blame
|
history
|
raw
-rw-r--r--
2491
nbnxn_simd.h
blob
|
blame
|
history
|
raw
-rw-r--r--
24531
nbnxn_tuning.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4007
nbnxn_tuning.h
blob
|
blame
|
history
|
raw
-rw-r--r--
4013
nbnxn_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
75382
ns.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3781
ns.h
blob
|
blame
|
history
|
raw
-rw-r--r--
27114
nsgrid.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6175
nsgrid.h
blob
|
blame
|
history
|
raw
-rw-r--r--
21427
perf_est.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2713
perf_est.h
blob
|
blame
|
history
|
raw
-rw-r--r--
9327
qm_gamess.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
28772
qm_gaussian.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
7702
qm_mopac.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10982
qm_orca.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
1912
qm_orca.h
blob
|
blame
|
history
|
raw
-rw-r--r--
32644
qmmm.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6456
qmmm.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5192
rbin.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2602
rbin.h
blob
|
blame
|
history
|
raw
-rw-r--r--
10530
rf_util.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
21291
shakef.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
44779
shellfc.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3910
shellfc.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5221
sighandler.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3343
sighandler.h
blob
|
blame
|
history
|
raw
-rw-r--r--
101574
sim_util.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6262
sim_util.h
blob
|
blame
|
history
|
raw
-rw-r--r--
5005
simulationsignal.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6584
simulationsignal.h
blob
|
blame
|
history
|
raw
-rw-r--r--
11019
splitter.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2276
splitter.h
blob
|
blame
|
history
|
raw
-rw-r--r--
12266
stat.cpp
blob
|
blame
|
history
|
raw
drwxr-xr-x
-
tests
tree
|
history
-rw-r--r--
10182
tgroup.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3036
tgroup.h
blob
|
blame
|
history
|
raw
-rw-r--r--
31345
tpi.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
2028
tpi.h
blob
|
blame
|
history
|
raw
-rw-r--r--
7394
trajectory_writing.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
3772
trajectory_writing.h
blob
|
blame
|
history
|
raw
-rw-r--r--
75934
update.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
10999
update.h
blob
|
blame
|
history
|
raw
-rw-r--r--
18648
vcm.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
4234
vcm.h
blob
|
blame
|
history
|
raw
-rw-r--r--
86463
vsite.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
6446
vsite.h
blob
|
blame
|
history
|
raw
-rw-r--r--
12734
wall.cpp
blob
|
blame
|
history
|
raw
-rw-r--r--
5610
wnblist.cpp
blob
|
blame
|
history
|
raw