AMBER Archive (2009)

Subject: Re: [AMBER] force.f routine

• Previous message: Vikas Sharma: "[AMBER] Error in AMBER ( Vertex atom mismatch in Amber)"
• In reply to: Brad Dickson: "[AMBER] force.f routine"
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On Wed, Jun 10, 2009, Brad Dickson wrote:
> Apologies for the silly question. I've lost a -1.
>
> Does the routine force.f actually return a force, or does it return a
> gradient?

The "f" array contains the force, negative of the potential gradient.

...dac

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• Previous message: Vikas Sharma: "[AMBER] Error in AMBER ( Vertex atom mismatch in Amber)"
• In reply to: Brad Dickson: "[AMBER] force.f routine"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]