Re: FATAL ERROR: Sorry, combined TI and FEP is not implemented

From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Thu Jul 09 2009 - 06:38:57 CDT

On Thu, 2009-07-09 at 10:22 +0200, Vlad Cojocaru wrote:

vlad,

i just updated my cvs checkout, and here it is.

2009-07-08 10:57 char

        * src/SimParameters.C:

        fixed minor bug in alchemical module faulting initialization of
alchFepOn & alchThermIntOn.
        
perhaps you updated it before the nightly automatic push
into the readonly cvs tree. you may want to update again.

cheers,
   axel.

> Hi Chris,
>
> I have just downloaded a fresh CVS code .. Could you tell me what has
> been changed in order to fix the bug about "FEP and TI" ? I don't see
> any modification done after 2nd of July ...
>
> Cheers
> Vlad
>
> Chris Harrison wrote:
> > Vlad,
> >
> > Thanks for letting us know of this bug. This should be fixed now.
> > Please check out a fresh copy of the CVS and let me know if you
> > still experience problems.
> >
> > Thanks,
> > Chris
> >
> >
> > --
> > Chris Harrison, Ph.D.
> > Theoretical and Computational Biophysics Group
> > NIH Resource for Macromolecular Modeling and Bioinformatics
> > Beckman Institute for Advanced Science and Technology
> > University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801
> >
> > char_at_ks.uiuc.edu Voice: 217-244-1733
> > http://www.ks.uiuc.edu/~char Fax: 217-244-6078
> >
> >
> >
> > On Wed, Jul 8, 2009 at 5:41 AM, Vlad Cojocaru
> > <Vlad.Cojocaru_at_eml-r.villa-bosch.de> wrote:
> > Dear NAMD users,
> >
> > With namd2.7b1 (cvs code downloaded 01.07), I sometimes get
> > the error "FATAL ERROR: Sorry, combined TI and FEP is not
> > implemented" although I am not trying to do neither TI nor
> > FEp. I am doing a standard MD ..
> > Is this a bug ??
> >
> > The same job runs though OK if I rerun without modifying
> > anything
> >
> > Best wishes
> > Vlad
> >
> > --
> > ----------------------------------------------------------------------------
> > Dr. Vlad Cojocaru
> >
> > EML Research gGmbH
> > Schloss-Wolfsbrunnenweg 33
> > 69118 Heidelberg
> >
> > Tel: ++49-6221-533202
> > Fax: ++49-6221-533298
> >
> > e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de
> >
> > http://projects.villa-bosch.de/mcm/people/cojocaru/
> >
> > ----------------------------------------------------------------------------
> > EML Research gGmbH
> > Amtgericht Mannheim / HRB 337446
> > Managing Partner: Dr. h.c. Klaus Tschira
> > Scientific and Managing Director: Prof. Dr.-Ing. Andreas
> > Reuter
> > http://www.eml-r.org
> > ----------------------------------------------------------------------------
> >
> >
> >
>
> --
> ----------------------------------------------------------------------------
> Dr. Vlad Cojocaru
>
> EML Research gGmbH
> Schloss-Wolfsbrunnenweg 33
> 69118 Heidelberg
>
> Tel: ++49-6221-533202
> Fax: ++49-6221-533298
>
> e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de
>
> http://projects.villa-bosch.de/mcm/people/cojocaru/
>
> ----------------------------------------------------------------------------
> EML Research gGmbH
> Amtgericht Mannheim / HRB 337446
> Managing Partner: Dr. h.c. Klaus Tschira
> Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter
> http://www.eml-r.org
> ----------------------------------------------------------------------------
>

-- 
=======================================================================
Axel Kohlmeyer   akohlmey_at_cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.

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