AMBER Archive (2004)

Subject: Re: AMBER: use leap to build top & crd files for a pdb file with crytalline water molecules

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 22 2004 - 18:39:57 CST

On Wed, Dec 22, 2004, Jianwen Jiang wrote:
>
> I just checked the force field files, they are:
>
> In leaprc.ff03:
> ----------------
> HOH = WAT
> TIP3 = WAT
> TP3 = WAT
>
> In leaprc.ff99 or leaprc.ff02:
> ----------------
> HOH = TP3
> WAT = TP3

You should change leaprc.ff03 to match the other two. But I am not clear
exactly how this happened....is there any chance that you got a pre-release
version of Amber 8? (This one one of the very last bugs fixed before the
CD-ROMs were cut).

...thanks...dac

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