AMBER Archive (2007)Subject: AMBER: subroutine ephi !!
From: Sampath Koppole (sampathkoppole_at_yahoo.com)
Date: Fri Oct 19 2007 - 03:08:26 CDT
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
*****************************************************************
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_at_iwr.uni-heidelberg.de
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