Dear All,
I am interested in a simulation of a small peptide or protein in
explicit water under the condition corresponding to pH=1.
What I want to know is how to assign the partial charge of H atom which
will be attached to the O atom of COO at C-terminus and how to adjust the
partial charges of atoms in the residue at C-terminus.
Or do you have any suggestions regarding pH=1 explicit water simulation ?
Thank you in advance.
Regards,
Harianto.
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Received on Tue Nov 15 2005 - 22:53:00 PST
