AMBER Archive (2004)

Subject: Re: AMBER: The first and second derivatives

From: Johnson Agbo (agboj_at_chem.unr.edu)
Date: Fri Jun 18 2004 - 14:05:25 CDT

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. Below is the section I found in the
forces.f
      if(ipol.ne.0) then
! subroutine politr(natom,nres,c,q,pol,ipair,jpair,
! - eold,enew,eper,epol,xwij,r2,ipres,
! - aveper,aveind,avetot,emtot,nstep,
! - iptsol,n14,ni14,iarx,jpw,imgslt
! - ,iptatm,scr1,scr2)
!
          call politr(natom,nres,x(mx),x(mchrg),x(mpol),ix(miar1),
      - ix(miar2),
      - scr1,enew,scr3,epol,scr4,scr5,ix(mipres),
      - aveper,aveind,avetot,emtot,nstep,
      - iptsol,n14,ni14,iscr1,iscr2,imgslt,
      - iptatm,scr7,scr8)

          lim = 3*natom*(3*natom-1)/2
          do jn=1,lim
          scr2(jn) = 0.d0
          enddo
!
! subroutine pol2der(natom,x,f,p,q,h,ipair,
! - jpair,xrc,xij,r2,fw,vt,
! - n14,ni14,iarx,jpw,imgslt,iptatm,ndrv)
!

          call pol2der (natom,x(mx),x(mf),enew,x(mchrg),x(mh),
      - ix(miar1),ix(miar2),scr1,scr3,scr4,scr5,vt,
      - n14,ni14,iscr1,iscr3,imgslt,iptatm,ndrv)
       endif
If these compute the derivatives then please direct me to the program
files.
Thanks.

On Jun 18, 2004, at 11:18 AM, David A. Case wrote:

> On Fri, Jun 18, 2004, Johnson Agbo wrote:
>
>> I have been trying to locate the (.f) files that compute the
>> derivatives required in nmode.
>
> Look at forces.f in the nmode directory.
>
> ...dac
>
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