grompp warns about md + FEP even for fully coupled states
gmx grompp with FEP .mdp inputs and non-SD integrators issues
WARNING 1 [file grompp.mdp, line 62]: For proper sampling of the (nearly) decoupled state, stochastic dynamics should be used
It does so even for a fully coupled state. We should not be issuing warnings when there's no data to support that, because that will train users to use -maxwarn.We should check if this warning is still appropriate
- at least check the git history for which Redmine added it - is full VDW but no charge OK?
- is the warning based on ancient implementations and needs updating?
If we keep it, it should be sensitive to the calculation being done. For example, even slow growth (TI) starting from a not-nearly decoupled state should not issue it. FEP should only issue it for suitable values of lambda (if any).
#2 Updated by Berk Hess about 1 year ago
The user can manually modify the topology to decouple a molecule. Do we want to check for that? Or do we rather want to reduce false positives and accept some false negatives? Then we would only need to check if we have a fully decoupled state, i.e. couple-lam0/1 = none with lambda=0/1.