From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Wed Mar 18 2009 - 18:38:31 CDT
On Wed, 2009-03-18 at 16:13 -0700, Joshua Adelman wrote:
> I am attempting to use one of the amber force field parameter sets in
> namd, and am getting the error:
> Info: Using AMBER format force field!
> Info: AMBER PARM FILE ../parm98.dat
> Info: COORDINATE PDB ../xxx_ionized.pdb
> Info: Exclusions will be read from PARM file!
> Info: SCNB (VDW SCALING) 2
> Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
> Reading parm file (../parm98.dat) ...
> FATAL ERROR: Failed to read AMBER parm file!
> I am using parm98.dat found in the distribution available at:
> The namd UG says that namd should be able to read parm files in
> either the Amber 6 or 7 format, although it was unclear to me if
> there has been another change in the format between Amber 7 and the
> most recent distribution. If anyone has a suggestion or could point
> me to versions of the force fields (parm98 or parm94 and ff98sb), I
> would appreciate it.
> Also, the UG says that, " If amber is set to on, then parmfile must
> be defined, and structure and parameters should not be defined." If
> you are using a pdb file for the coordinates, how does namd deal with
> not having a psf or similar topology file. as is required in a
> standard run with the charmm force field?
amber's parmtop files have the parameter _and_ topology
information combined in one file.
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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