Re: Solutescaling not working with Amber files

From: Brian Radak (brian.radak_at_gmail.com)
Date: Tue May 29 2018 - 09:47:15 CDT

I don't think anyone has tested this combination yet.

The error may have to do with how the parm7 format stores mixed
Lennard-Jones terms, which I think is inherently different from PSF format
(I could be totally wrong). It might be possible to convert a parm7 to PSF
format using ParmEd? If so, I'd imagine that's the fastest solution.

On Tue, May 29, 2018, 7:08 AM Norman Geist <norman.geist_at_uni-greifswald.de>
wrote:

> Just in case it’s not already known, the current nightly built version
> fails for Amber files with SoluteScaling with the following message:
>
>
>
> FATAL ERROR: Function get_vdw_params failed to derive Lennard-Jones sigma
> and epsilon from A and B values
>
>
>
>
>

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