Hi David,
Yes, those flags in the prmtop file give information about CMAP terms, so
that information is there and will be used in your calculation.
In general the titles present in rtf files don't always accurately convey
all of the information in them :)
Hope this helps,
Robin
On Wed, May 23, 2018 at 12:00 PM, David Sáez <davidsaez.udec.cl> wrote:
> Hi all, a very stupid question, just to be sure.
>
> I generated a prmtop file that includes the following title line:
>
> 1 >>>>> CHARMM22 All-Hydrogen Parameter File for Proteins
> <<<<<<<<
>
> It does not mention CMAP corrections, as other generated topologies did,
> but it contains all the FLAGS making reference to them:
>
> %FLAG CHARMM_CMAP_COUNT
> %COMMENT Number of CMAP terms, number of unique CMAP parameters
> %FORMAT(2I8)
> 891 5
> %FLAG CHARMM_CMAP_RESOLUTION
> %COMMENT Number of steps along each phi/psi CMAP axis
> %COMMENT for each CMAP_PARAMETER grid
> %FORMAT(20I4)
> 24 24 24 24 24
> %FLAG CHARMM_CMAP_PARAMETER_01
> %FORMAT(8(F9.5))
> -0.54916 -0.53550 -0.58811 -0.75462 -0.67929 -0.03815 0.29846 0.32604
> -0.37561 -1.704
>
> Just to be sure, the title is irrelevant in this case right? I mean, the
> presence of the flags warranties that CMAP terms included in the rtf files
> are being taken into account.
>
> Regards
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Received on Wed May 23 2018 - 12:30:03 PDT
