Hi,
On Fri, Aug 24, 2018 at 4:55 PM Szilárd Páll wrote:
> On Fri, Aug 24, 2018 at 4:23 PM Mark Abraham
> wrote:
>
> > Hi,
> > the
> > There's other examples, e.g. freeze groups, pressure coupling with
> position
> > restraints, maybe position restraints generally, generating velocities,
> >
On Fri, Aug 24, 2018 at 4:23 PM Mark Abraham
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
>
Hi,
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
The thermostat choice is an easy example where there is a clear case to be
made for the proposed mdp option, but what other uses are these for such an
option? Unless there are at least a few, I'd say it's better to improve the
UI messages, option documentation, manual, etc. than introduce a ~
To add my 2 cents to the discussion, I think having the explicit switch
between preparation and production runs will be definitely useful for
users, and I think it will also make it easier to rework the input
settings if we can simply have one check at the beginning that
determines if we are
On 8/24/18 9:09 AM, Mark Abraham wrote:
Hi,
You can't prevent misuse... give someone a scalpel and they might lose a
finger! The key targets for helping are the newer users who don't have the
experience to know which way to hold the scalpel. If they can be trained to
use these flags (e.g.
El jue., 23 ago. 2018 a las 17:03, Mark Abraham ()
escribió:
> Hi,
>
> [snip, snip]
> Despite this, there are times when one might want to use such an algorithm,
> and so we permit users to suppress warnings from grompp with -maxwarn.
> However, encouraging such behaviour leads to people abusing
So preparation turns the "warnings" into "notes"?
Sounds like a good idea here. I actually do 6 runs through grompp /
mdrun before my systems are ready for production. Don't think you
need more flavours than that, though might need one for minimisation?
Catch ya,
Dr. Dallas Warren
Drug
