AMBER Archive (2008)

Subject: Re: AMBER: tleap and Zn parameter

From: David A. Case (
Date: Mon Sep 01 2008 - 08:53:26 CDT

On Mon, Sep 01, 2008, Aust, Susanne wrote:
> I create with Amber 7.0 (xleap, ff99) a zna.lib and frcmod.zna for my zinc
> ion and it works.

> Now I have Amber 10.0 and use tleap with ff03 and try to do the same before.
> tleap load both old files correctly.
> But when I load my pdb, the program could`nt use my zna.lib and so I could`nt
> generate a prmtop and inpcrd.

We will need more information to be of any help here. After you load
the zna.lib file, use the list and desc commands to check that the zinc
parameters are what they should be, and that they match what is in the
pdb file. Be sure the atom and residue names in the pdb file are in the
correct columns: recent code may be more strict than before for.

If that doesn't work, please give the input commands you used, and the
exact error message (more than just "the program couldn't use my
zna.lib"), plus other relevant information.

...good luck...dac

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