Re: [AMBER] tleap/xleap performance enhancement

From: David A Case <>
Date: Fri, 7 Feb 2020 08:00:10 -0500

On Thu, Feb 06, 2020, Himanshu Joshi wrote:
>Although, I could manage to tweak the pdb file format to get recognized by
>tleap but the process of generating the topology and coordinate file is
>slower, (approximately 12 hours for 1 million atoms).

What force fields are you using? Is this just pure water, or are there

I've seen behavior that sounds similar, but I'm trying to narrow down
when it happens. No promises, however, that there will be any easy fix
or workaround.


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Received on Fri Feb 07 2020 - 05:30:02 PST
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