From: Giacomo Fiorin (gfiorin_at_seas.upenn.edu)
Date: Tue Nov 11 2008 - 08:58:10 CST
You are right, in the parameter file "HT1" is missing, because it
identifies an atom, not a type. The PSF file you are using is not
entirely with the CHARMM parameter file: the atom whose name is "HT1"
should have a type "HC" instead.
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On Tue, Nov 11, 2008 at 4:23 AM, ramya narasimhan <ramya_jln_at_yahoo.co.in> wrote:
> Hi All,
> I minimized and equilibrated the protein using CHARMM22 ff. When
> I tried for production run, it is giving the following error.
> FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE HT1
> Actually this HT1, HT2 and HT3 are for the NTER residue. In the parameter
> file, HT is present and is for TIP3P water molecule. How to get rid of this
> Thanks in advance.
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