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 - 15:30:03 PDT
