AMBER Archive (2004)

Subject: Re: AMBER: Nmode

From: David A. Case (case_at_scripps.edu)
Date: Thu Jun 17 2004 - 10:14:26 CDT

On Thu, Jun 17, 2004, sebnem wrote:

> I did that for hessian, but i became lost between subroutines for first
> derivative. If you can tell me,mainly which subroutine is responsible for
> calculation of that, it would be really helpful.

The forces are stored in x(mf) in the forces.f, or are accessed as "f"
in nrch.f. (Both in nmode).

...dac

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