I just want to have one file with parameters modifications so it will be
easier to not forget to include proper parameters set.
However, may be you are right - if in future I will decide refine my
current parameters in params.dat then the only thing to change is this
file itself but not re-combining with initial frcmod and checking merged
file.
27.08.2019 18:20, Matias Machado пишет:
> Dear Viktor,
>
> There isn't, and I think there are very good reasons for that...
>
> Which is the difference for you between combining (merge) and loading one after another?
>
> Both cases require a rule or intelligence for that, because checking for consistency and possible unwanted overwriting depends on you own needs... hence, you can't expect a machine to do it for you in the way you want... there is no way to foresee error-prone issues... At least, the "overwriting rule" assure you the latest read parameters are the active ones...
>
> Just to give you an example, GROMACS is deprecating some import features at the topology level because it is impossible to account for any custom situation... if such a flexible package is going on that direction, well that should mean something...
>
> Best,
>
> Matias
>
> ------------------------------------
> PhD.
> Researcher at Biomolecular Simulations Lab.
> Institut Pasteur de Montevideo | Uruguay
> [http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
> [http://www.sirahff.com]
>
> ----- Mensaje original -----
> De: "viktor drobot" <linux776.gmail.com>
> Para: "AMBER Mailing List" <amber.ambermd.org>
> Enviados: Martes, 27 de Agosto 2019 11:16:13
> Asunto: [AMBER] Combining sevaral frcmods into single file
>
> Hello, dear AMBER users and developers. I wonder if there exists easy
> way to combine several frcmods into one file.
>
> I'll explain. For example, some AMBER programs allows consequent reading
> of specified frcmod files and every next file overwrites corresponding
> parameters (if any) that existed before (mdgx, tleap are programs of
> such type). I want to possibly evade error-prone combination of two
> consequent frcmods by hand and ask you if such a method already exists.
>
> Example. I have init.frcmod from parmchk2 output and params.dat from
> mdgx refinement. In tleap I can load two files one after another:
> loadAmberParams init.frcmod
> loadAmberParams params.dat
> and after that I get the final set of parameters. Is it possible to use
> any tools from AMBER package to create one frcmod file from two?
>
> Thank you!
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Aug 27 2019 - 09:00:02 PDT
