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!
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Received on Tue Aug 27 2019 - 08:30:02 PDT
