[AMBER] Is it possible to obtain vacuum charges (and only vacuum charges) with mdgx?

From: Luis Simon <lsimon.usal.es>
Date: Mon, 8 Mar 2021 10:48:10 +0100

Dear Amber users and programmers:

I wonder if it could be possible to use mdgx ipolq module to launch a calculations that does not do what ipolq module is designed to do: instead of calculating the charge grid for both vacuum and solvent, calculate the grid only in vacuum.

The reason for this question is that, since only vacuum charges will be used later in the bonded term parameter fitting and both charges and bonded terms parameter fitting should be iterated (if I haven’t misunderstood the procedure), lot of computational time could be saved if the ipolq charges were only calculated after the last iteration.

I guess that it could also be possible to manually launch orca or gaussian calculations to get the required cube files, that can be combined with the topology files with the fitq module (using the “resp” keyword instead of the “ipolq” keyword) to get the charges, but I wonder if mdgx has already implemented this option since it is usually safer to use scripts and programs build by clever peoplerather than building my own ones...



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Received on Mon Mar 08 2021 - 02:00:02 PST
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