From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Wed May 10 2006 - 14:52:43 CDT
Hi Peter,
As far as I know, PSFGEN is currently not able to read the CMAP from
the CHARMM 27 ff. Unless you really need to improve the treatment of
the conformational properties of the protein backbone, you can create
your psf file as usual and ignore the warnings displayed by PSFGEN
(complaning about CMAP).
Another thing: if you're simulating just a protein, the versions 22
and 27 are exactly the same, therefore using any of them should give
you the same results. The story is different with other systems,
specially for NA.
Hope it helps,
Cheers,
Michel
2006/5/10, Per Jr. Greisen <greisen_at_binf.ku.dk>:
> Hi,
>
> I have a problem with CMAP which is not supported by NAMD but how to fix
> this? Should one use the old parameters for NAMD or try to "hack" the new
> parameters to the old parameter file?
>
> Thanks
>
> --
> Best Regards
>
> Per Jr. Greisen
>
>
>
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