Commit Graph

4 Commits

Author SHA1 Message Date
Rafael Ravedutti
6691803910 Add first version of force calculation with cluster scheme
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-01-28 18:07:41 +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
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