Hi Jérémie and Sigurd,
So sorry! It appears there was a bug in Paramfit.
This should be fixed in the next version of AmberTools, but in the meantime
please replace file_io.c in $AMBERHOME/AmberTools/src/paramfit with the
attached file and recompile. The fitting should then work as expected.
Regards,
Robin
On Mon, Mar 14, 2016 at 3:07 PM, David Cerutti <dscerutti.gmail.com> wrote:
> I am at the ACS now but I will do what I can to help you get this
> straightened out. As long as you have an energy surface and a list of
> parameters to target mdgx will take care of it; I talked this morning about
> "best practices" but mdgx doesn't ask where your data came from.
> On Mar 14, 2016 2:35 PM, "Jérémie KNOOPS [531802]" <
> Jeremie.KNOOPS.umons.ac.be> wrote:
>
> > Hi,
> >
> > No, I'm sorry but I do not find a solution.
> > I also thougth of using mdgx, but I didn't try yet.
> >
> > Jérémie Knoops
> > ________________________________________
> > De : Sigurd Friis Truelsen [sigut.env.dtu.dk]
> > Envoyé : lundi 14 mars 2016 16:28
> > À : AMBER Mailing List
> > Cc : Jérémie KNOOPS [531802]
> > Objet : Re: [AMBER] Problems when trying to improve angle parameters
> > whith paramfit
> >
> > Dear Jérémie and Amber Users,
> >
> > >Dear Amber Users,
> > >
> > >I'm trying to improve angle parameters but paramfit seems not able to
> > read angle parameters from the file which specify the parameters to fit.
> > >This looks like an old issue that seems to have been fixed (
> > http://archive.ambermd.org/201407/0481.html) , but I'm using Ambertools
> > 15.
> > >When I specify only angle parameters, I get this message : ERROR IN
> MAIN
> > - NDIMENSIONS VALUE OF 0 IS LESS THAN 1
> > >How to fix this bug?
> > >
> > >Thanks,
> > >
> > >Jérémie Knoops
> >
> > I have the same problem when trying to fit angle parameters defined in a
> > file. If only angles are to be fitted I get the ERROR message like yours.
> > If I specify to fit everything in the file, Paramfit will perform the fit
> > on bonds and dihedrals, but not on the angles.
> > The only way I can get the angles to be fitted is to set
> > "PARAMETERS_TO_FIT" to "DEFAULT", and all parameters will be fitted, but
> > this is not necessarily desired.
> > Did you find a solution for this problem?
> >
> > Best regards,
> >
> > Sigurd Truelsen
> >
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Received on Mon Mar 14 2016 - 16:00:03 PDT
