[gmx-users] charge_calculation

pkmukher pkmukher at olemiss.edu
Thu Jul 26 18:08:18 CEST 2007

Hello users,

  I want to implement the charges calculated using the
gaussian/chelpg method for my ligand for a simulation. I
have done the calculations and substituted the relevant
charges in the .itp file of the ligand.
I was wondering wether i should change the cgnr number to a
single value or not since there is no charge neutrality
within the individual groups after the substitution of the
chelpg charges?
After calculation of charges i am getting a small residual
charge of 3e-06 for my ligand. My ligand should be neutral.
Is this small residual going to impact my simulations?

Is there any other changes that i need to make while using
these new charges?

Thanks in advance..Prasenjit

Prasenjit Kumar Mukherjee
Graduate Student
Department of Medicinal Chemistry
School of Pharmacy
University of Mississippi

Cell   - 662 380 0146
Office - 662 915 1286 

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