AMBER: subroutine ephi !!

From: Sampath Koppole <sampathkoppole.yahoo.com>
Date: Fri, 19 Oct 2007 01:08:26 -0700 (PDT)

Hello,
For some test, I am trying to do MD using only the
dihedral angles phi, psi and omega. I m writing a
FORTRAN code to do this and want to reuse the
"subroutine ephi" present in "ene.f" (in the sander
directory).

subroutine
ephi(nphiin,ip,jp,kp,lp,icp,cg,iac,x,xx,ix,f,dvdl, &
      ep,enbp,eelp,dcharge,qpsander)

Could someone tell me what are the different
variables. Which is the array thro' which we give the
coordinates to ephi to return us the dihedral angle
and the forces ?

Unfortunately, the source is poorly documented.

Thanks a lot for your help.

With best regards,
Sampath.

-- 
Check my web home:
http://www.sampath.koppole.com
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Sampath Kumar Koppole,                                      
The Computational Molecular Biophysics Group,                                     
Interdisciplinary Center for Scientific Computing (IWR),     
368, Im Neuenheimer Feld,                                   
Heidelberg. D-69120.                                        
Germany.                                                    
Lab      : +49-6221-54-8805                                   
Mobile   : +49-173-660-5660                                   
Email    : sampath.koppole.iwr.uni-heidelberg.de
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Received on Sun Oct 21 2007 - 06:07:42 PDT