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 - 12:30:02 PDT
