Re: crossterm error

From: Dr. Eddie (eackad_at_gmail.com)
Date: Thu Jul 26 2012 - 15:56:46 CDT

When I had that problem I just deleted the cross-terms from the psf file. I
got the idea form a namd list posting that had the same issue.
Best,
Eddie

On Fri, Jul 20, 2012 at 1:06 PM, Cristhian Boetsch <
cristhian.boetsch_at_gmail.com> wrote:

> Dear all:
> I can't know what is hapenning when namd read my psf file.
> I created the psffile with psfgen plugin in vmd, from a top file of mine.
> In crossterm section looks like:
>
> 48 !NCRTERM: cross-terms
> 2 1 5 6 1 5 6 12
> 5 6 12 9 6 12 9 16
> .......
>
> and when i run it with namd de following error appears:
>
> FATAL ERROR: UNABLE TO FIND CROSSTERM PARAMETERS FOR OP3 P2 OP2 P2 P2
> OP2 P2 OP2
> (ATOMS 2 3 4 6 6 7 8 12)
>
> and i can ensure that this crossterm (ATOMS 2 3 4 6 6 7 8 12) is not
> difined in psffile, for example if i change the psffile,
>
> 48 !NCRTERM: cross-terms
> 3 1 5 6 1 5 6 12
> 5 6 12 9 6 12 9 16
> .......
>
> then the error is:
>
> FATAL ERROR: UNABLE TO FIND CROSSTERM PARAMETERS FOR ON3 P2 ON2 P2 P2
> ON2 P2 ON2
> (ATOMS 3 4 5 6 7 8 9 12)
>
> if anybody knows something, please let me know.
> thanks in advance
>
>
>
> --
> Mic. Cristhian Boetsch
> Universidad Nacional de Río Cuarto
> Río Cuarto - Argentina
> Cel.: 0358-154361332
>

-- 
Eddie

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