Hello All,
I am new in this field, and I want to do simulation study on one of the protein
conatining a metal ion and study its ability to form co-oridnation bond with
other ligand, which is not defined in GROMOS force field which I have tried. If
this choice of force field is correct for such type of study ?
I have read Gromacs Manual Chapter 5, also I am following this gromacs mailing
list for quite some time to get a help on how to include a new metal ion or a
new ligand in their simulation and they have been refered to refer to the
http://www.gromacs.org/Documentation/How-tos/Parameterization,
but in this its not mentioned that how to actually do parameterization
neither in manual it has been told on how to generate it ( due apologies,,I
know, I may be wrong )
and it is more difficult for a person like me who doesnt have much knowledge in
this field, so if someone can please help me guiding how to do
parameterisation, I know this is not a trivial task, but still help in this
regard may help many other fellow users besides me.
Thanks in advance
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