Hi, On Fri, Aug 24, 2018 at 4:55 PM Szilárd Páll <pall.szil...@gmail.com> wrote:
> On Fri, Aug 24, 2018 at 4:23 PM Mark Abraham <mark.j.abra...@gmail.com> > wrote: > > > Hi, > > the > > There's other examples, e.g. freeze groups, pressure coupling with > position > > restraints, maybe position restraints generally, generating velocities, > > size of steps, time constants of coupling algorithms. Obviously we can > > always improve docs and messages, but equally users aren't always going > to > > read them. :-) > > > > How does the consideration of needing to discard a fraction of a > production > > run (e.g. with trjconv -b) matter?. > > > That for some users/use-cases there may not be much difference between > (part of) the "preparation" stage and the "production" stage and therefore, > unless the user remembers to change the mdp option, they will get warnings > that will end up ignored. > What's a concrete example where a user who isn't over-using maxwarn has a new problem? > BTW, is it part of the proposal to make warnings fatal and remove -maxwarn, > i.e. require the user to eliminate certain/all warning through means? > No, or I'd have written that ;-) One might want to demonstrate the artefacts, or replicate old results with such methods, so the implementations remain useful to have available somehow. Mark -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
