Incorrect grompp net charge warning - Redmine #2407
grompp only sums the charges over the molecule blocks in the system up to molecule type count and not to the molecule block count. So if the same molecule type appears in multiple, non consecutive, molecule blocks, the total charge sum can be incorrect when there are molecules with net charge.
(from redmine: issue id 2407, created on 2018-02-13 by berkhess, closed on 2018-02-16)
- Changesets:
- Revision 8289afb3 by Berk Hess on 2018-02-14T08:57:05Z:
Fix grompp net charge check
The grompp check for the net charge would ignore molecule blocks
at the end when molecule types are used in multiple, non consecutive
molecule blocks.
Fixes #2407
Change-Id: I4e7c6c609da99025174f180f9d4037ac9f9fd7fc
- Revision 93ac68d4 by Berk Hess on 2018-02-14T08:58:35Z:
Fix grompp net charge check
The grompp check for the net charge would ignore molecule blocks
at the end when molecule types are used in multiple, non consecutive
molecule blocks.
Fixes #2407
Change-Id: I4e7c6c609da99025174f180f9d4037ac9f9fd7fc