VMD-L Mailing List
From: t.shivam_at_iitg.ernet.in
Date: Mon Nov 27 2017 - 02:40:53 CST
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Dear vmd users,
I am using psfgen for creating psf for BSA protein, so when i am using the
procedure given in the psfgen tutorial (that is creating separate pdbs for
fragments present in the pdb file and building separate segment for each
segment) i am getting the total charge of -34 on the final structure which
is exactly twice the value reported in the literature (-17) as the protein
had two fragments each has a charge of -17 (i checked it),
but when i am building the whole protein under single segment (following
the NAMD basics tutorial) i am getting the correct charge that is -17.
so which procedure is the correct one or am i making any mistake?
regards
shivam
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