[gmx-users] Total Charge on Guanine molecule by OPLS AA force field is negative

[Anurag Dobhal]

Dear Gromacs users,

I want to simulate Guanine ( a nitrogenous base) molecules in water using
OPLS AA force field.

I used the "opls aa"  parameters from atomtypes.atp ((JACS,113,2810(1991)).
on calculating the total charge of one molecule it comes to a negative
value.
dose it means that guanine has negative charge ?
should I continue with thae same  parameters or change them to bring the
total charge of the molecule to zero.

Thank You for your help


*Anurag Dobhal*
*Graduate Student (Bioprocess Technology)*
*Institute of Chemical Technology, Mumbai*

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