gen_structure for NAMD cannot accept solute spanning multiple molecule

Approximate solvation free energy calculator

Brought to you by: drmaruyama, e1kojima, kenkasa, nbykmtb, ssakuraba

Milestone: 2.0

Status: open

Owner: Shun Sakuraba

Labels: bug (6)

Updated: 2023-01-10

Created: 2019-06-25

Private: No

When (1) the solute spans multiple species (2) and they are not continous, NAMD/gen_structure ignores species before the split.

Shun Sakuraba - 2023-01-10

Milestone: 0.3 --> 2.0
If you would like to refer to this comment somewhere else in this project, copy and paste the following link: