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 - 15:00:03 PDT
