[gmx-users] decoupling two molecules as one group upon free energy calculation

[V.V.Chaban]

Is there any handy way to decouple two molecules (defined as the same
group or anyhow) upon free energy calculation?

The case is applicable to ionic systems, for instance.

=========================================
If molecules for decoupling are submitted via an index file:
Fatal error:
Did not find any molecules of type 'A_B' for coupling"

=========================================
If molecules for decoupling are submitted as to groups: "couple-moltype = A B":
Fatal error:
Did not find any molecules of type 'A B' for coupling"


Thanks.