AMBER Archive (2009)

Subject: Re: [AMBER] different results for antechamber/mopac for the same input

• Previous message: Zhongjie Liang: "´ð¸´: [AMBER] Coordinate resetting (SHAKE) cannot be accomplished,"
• In reply to: Alan: "[AMBER] different results for antechamber/mopac for the same input"
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On Wed, Jul 15, 2009, Alan wrote:
>
> Running antechamber in my laptop (mac intel) and I got the results
> fine, but running on server (athlon linux) and mopac failed.

Just a guess: what compiler was used for the linux installation? mopac does
not compile correctly with ifort.

Of course, you should also look for any other differences between the two
machines, but compiler differences seem a likely suspect.

...dac

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• Previous message: Zhongjie Liang: "´ð¸´: [AMBER] Coordinate resetting (SHAKE) cannot be accomplished,"
• In reply to: Alan: "[AMBER] different results for antechamber/mopac for the same input"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]