AMBER Archive (2004)

Subject: Re: AMBER: The first and second derivatives

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 18 2004 - 15:25:29 CDT

On Fri, Jun 18, 2004, Johnson Agbo wrote:

> The subroutines "politr and pol2der" are called in forces.f which
> probably may be computing the derivatives but I cannot find the
> detailed programs themselves.

You need to learn about basic searching utilities like grep:

grep pol2der *.f
forces.f: ! subroutine pol2der(natom,x,f,p,q,h,ipair,
forces.f: call pol2der (natom,x(mx),x(mf),enew,x(mchrg),x(mh), &
new_stuff.f:!+ [Enter a one-line description of subroutine pol2der here]
new_stuff.f:subroutine pol2der(natom,x,f,p,q,h,ipair,jpair,xrc,xij,r2,fw,vt, &
new_stuff.f:end subroutine pol2der

...and so on. Note that ipol is almost always set to 0.

...dac

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