Rafael Ravedutti
|
1389f89fb7
|
Add prunning kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-02-28 17:20:39 +01:00 |
|
Rafael Ravedutti
|
a119fcdfdd
|
Fix some segfaults and add function to update single atoms
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-27 03:07:31 +01:00 |
|
Rafael Ravedutti
|
aa0f4048d0
|
Rename default directory to lammps and reorganize gromacs variant steps
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-25 21:00:11 +01:00 |
|
Rafael Ravedutti
|
6291709ae7
|
Add first draft code with GROMACS approach
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-25 00:43:10 +01:00 |
|
Rafael Ravedutti
|
df09c2861e
|
Add first version with more than one optimization scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-01-17 14:15:02 +01:00 |
|