What happens when you remove the &ewald namelist completely and set igb=6
instead? If that fixes it, do you really the distance-dependent
dielectric? Can you use a Generalized Born implicit solvent method instead
(or just vacuum, if handled with care)? I don't think that option is
frequently tested since it's an unusual choice, especially when GB options
are available and do a much better job at calculating solvation effects.
HTH,
Jason
On Wed, Jan 18, 2012 at 6:22 AM, Baptiste Legrand <bap.legrand.gmail.com>wrote:
> Dear all,
>
> I'm trying to minimize a homotrimer of small coupounds in vacuum with
> amber10 but it fails. the out file have only these lines:
> ------------------------------**-------------------------
> Amber 10 SANDER 2008
> ------------------------------**-------------------------
> and the processor continue to work at full charge (99%).
>
> I used antechamber to create a prepin file and then a frcmod for the
> monomer and I have any problem to launch a minimization step. So, starting
> from these files, I created new prmtop and inpcrd files for a trimer using
> xleap (I joined these files and the min.in script). On a display, the
> complex is fine nevertheless the minimization fails.
> Thanks in advance.
>
> Best regards,
> Baptiste
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Jan 18 2012 - 06:30:03 PST
