Re: mismatch of topology with parameter file

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Tue Jul 03 2007 - 12:23:19 CDT

The CMAP crossterms are a (relatively) new addition to the force
field. If you are using the parameter file from the tutorial, that
could be why you don't have them. Get the latest stuff from the
source here: http://www.pharmacy.umaryland.edu/faculty/amackere/
force_fields.htm

"par_all27_prot_na.prm" should be what you need.

On Jul 3, 2007, at 5:28 AM, Moumita Maiti wrote:

> Dear all,
>
> I have used "top_all27_prot_na.rtf" topology to
> generate psf file. I get in parameters information the
> molecule has 120 cross terms.
>
> I use "par_all27_prot_na.inp" parameter file in *conf* input file
> where it shows 0 crossterms. The namd run terminates with the error
> Info: 250 BONDS
> Info: 622 ANGLES
> Info: 1049 DIHEDRAL
> Info: 73 IMPROPER
> Info: 0 CROSSTERM
> Info: 130 VDW
> Info: 0 VDW_PAIRS
> FATAL ERROR: CAN'T FIND CROSSTERM PARAMETERS FOR C NH1 CT1 C
> NH1 CT1 C NH1
>
> If anybody has already faced this error and got solution, please
> let me know how can I remove this error.
>
> Thanks in advance,
> Regards,
> moumita
>

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