Re: [AMBER] MMPBSA ImportError

From: Ross Walker <ross.rosswalker.co.uk>
Date: Sat, 6 Feb 2016 09:31:12 -0800

> On Feb 5, 2016, at 18:49, Jason Swails <jason.swails.gmail.com> wrote:
>
> On Fri, Feb 5, 2016 at 8:57 PM, Joseph Baker <bakerj.tcnj.edu> wrote:
>
>> I did use su and not su - . So I guess my path is not the root path in that
>> case. I'll try again doing that. Thanks, Ross.
>>
>
> ​Actually su is the one you want here, I think. su - will open a new login
> shell for root, getting rid of all environment variables (like AMBERHOME)
> you may have set. It's no problem if you set them again, but without the -
> you don't have to.
>
> If you just use "su", then AMBERHOME is properly inherited.
>
> But only if you insist on installing as root.

su - is correct. Environment variables are set system wide for all users - this avoids each user having to setup their own combination of subtle settings that set fire to the python house of cards...


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Received on Sat Feb 06 2016 - 10:00:05 PST
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