Not sure what paramfit does with angle parameterization, but you should
both give mdgx a shot. It's not enough to just reoptimize the stiffnesses
of the angle parameters, you need to get the equilibria in there as well.
mdgx has the capability to do it all, plus any torsions you want, in a
single run, so long as you have coordinates, energies, and an Amber
topology for your system I can show you how to run the calculations.
Really should get a parameter development tutorial for mdgx up on the
website.
Dave
On Mon, Mar 14, 2016 at 11:28 AM, Sigurd Friis Truelsen <sigut.env.dtu.dk>
wrote:
> 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 - 10:00:03 PDT
