Re: [AMBER] copy charges using Python API

From: David A Case <>
Date: Sun, 7 Aug 2016 12:13:06 -0400

On Sun, Aug 07, 2016, Thomas Evangelidis wrote:
> Another question: is anyone aware of any effort made to parallelize
> antechamber computations? I want to screen a database using bcc charges.

You should consider doing the parallelization in a script of your own:
antechamber works with a single molecule (from your database) at a time,
so you can write a little script that sends each job to a different processor.

Also: see note #7 on p. 277 of the Amber16 Reference Manual: if you have
good input geometries in your database, you can greatly speed up antechamber
by turning off geometry optimization. Applying the modifications in both
note 6 and note 7 is often a good option.


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Received on Sun Aug 07 2016 - 09:30:02 PDT
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