[gmx-users] Problem with PME

[David Mobley]

Minimization generally works fine for me with PME, so I would suspect
either the system topology/coordinates or the GROMACS installation,
rather than a bug. I do steepest descents minimization with PME all
the time.

David


On 2/22/06, Daniela S. Mueller <D.S.Mueller at rug.nl> wrote:
> hi s.,
>
> as you are using the integrator steep, i assume you are running energy
> minimisations?
> in that case i suspect that the type of coulomb-interaction model is not
> critical, so you can set it to cut-off.
> what i have found is that energy minimisation doesn't work with
> coulomb-type = (generalised) reaction-field, so it might be the same
> case with pme.
>
> @david van der spoel: is this a bug?
>
> best regards and good luck,
> daniela
>
>
> On Wed, 2006-02-22 at 12:40 +0530, Srikrishna Sureshkumar wrote:
> > Dear All
> >
> > I am new user to gromacs and i was trying to use the coloumbtype PME.
> > When ever I use this type with the integrator Steep the simulation
> > runs for ever. No output is generated it appears like the system is
> > being put in the leep mode.
> >
> > I am ataching my MDP file. I would like to know if there is any
> > correction I could do so that i can do my simulation properly. At the
> > same time if I use coloubtype cut-off instaed of PME the simulation
> > goes on properly and the only problem is that it does not converge in
> > a single run.
> >
> > Thanks and Regards
> >
> > S. Srikrishna
>
> >
> --
>
> Daniela S. Mueller
>
> biologist (Diplom, German degree)
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