Re: AMBER: Improper dihedral

From: David A. Case <case.scripps.edu>
Date: Mon, 12 Jan 2004 12:14:22 -0800

On Mon, Jan 12, 2004, Herbert Georg wrote:

> Despite the fact that I have the parameters for improper dihedrals in my
> frcmod file, I load a PDB and when I use saveamberparm, leap doesn't
> apply the improper dihedrals parameters to the topology file.

We need to know exactly what commands you gave to LEaP; in particular, how
did you define the DMA residue (with a prepin or off file?)

Also, how did you decide that the impropers were not being applied?

...regards...dac 

-- 
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David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Wed Jan 14 2004 - 15:53:15 PST
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