Hi Rongliang Wu,
You could try to get your hands on a GROMOS manual... Alternatively,
draw the histidines using the information in the rtp files.
Alternatively, take a histidine, run it through pdb2gmx with -his and
try all options. Histidine has different protonation states, and one
of the histidines is the one bound to heme iron.
Cheers,
Tsjerk
On 4/11/07, Rongliang Wu <[EMAIL PROTECTED]> wrote:
hello,gmx-users，
i am trying to simulate a peptide with residue HIS, the default in
pdb2gmx used HISB for HIS in both oplsaa and gromos96 force field, but i found
there are HIS1,HISH,HISB etc in the rtp files, i am not sure whether HISB will
suffice for my system, i intend to simulate the binding of surfactants with the
peptide.
what are the difference?
is there anywhere i can find the detailed description for these
residues?
Rongliang Wu
[EMAIL PROTECTED]
2007-04-11
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--
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
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