[CPMD-list] help!

[Juerg Hutter]

Hi

the problem is the combination of "NOSE IONS MASSIVE"
with the constraints involving DUMMY atoms.
This combination of options is not possible.
If you use a simple thermostat "NOSE IONS" it should work.

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Tue, 29 Jul 2003, Rongjian Sa wrote:

> Dear Prof. Hutter:
>
> Thanks for your attention!
>
> I have attached the input file, one is for gas-phase  calculation and other is liquid calculation. The same problem have met during the calculation. My machine is SGI-Origin3800 and DEC-ALPHA Clusters.
>
> Sincerely,
> Rongjian
> ----- Original Message -----
> From: "Juerg Hutter" <hutter at pci.unizh.ch>
> To: "Rongjian Sa" <rjsa at mail.shcnc.ac.cn>
> Cc: <cpmd-list at cpmd.org>
> Sent: Monday, July 28, 2003 6:05 PM
> Subject: Re: [CPMD-list] help!
>
>
> > Hi
> >
> > could you send us your input file? This would
> > greatly help us to locate the problem.
> > Thank you.
> >
> > Juerg
> >
> > ----------------------------------------------------------
> > Juerg Hutter                   Phone : ++41 1 635 4491
> > Physical Chemistry Institute   FAX   : ++41 1 635 6838
> > University of Zurich           E-mail: hutter at pci.unizh.ch
> > Winterthurerstrasse 190
> > CH-8057 Zurich, Switzerland
> > ----------------------------------------------------------
> >
> >
> > On Mon, 21 Jul 2003, Rongjian Sa wrote:
> >
> > > Dear All:
> > > I have found one problem when I used the constrained MD method in CPMD.
> > > My calculated system contain one ammonium and one benzene, and I attempted
> > > to use the  distance of nitrogen and benzene as my reaction coordinate. However,
> > > I have noticed the version 3.7 or the higher version occur in error message, while
> > > the 3.5 version can deal such question. Because my calculation is based on 3.7
> > > version, so I wonder if you can tell me how to modify it or which code should
> > > be replace by original 3.5 code?
> > > Thank you!
> > > Sincerely,
> > > Rongjian
> > >