Re: [gmx-users] Adding Partial Charges for Small Molecules

Hi Justin, Thanks for the useful info. Nancy On Sun, Jun 13, 2010 at 8:54 PM, Justin A. Lemkul wrote: > > > Nancy wrote: > >> Hi All, >> >> I am trying to add partial charges to nicotinamide adenine dinucleotide >> (NAD+), for input to molecular simulations. I have been using the UCSF >> Ch

Re: [gmx-users] Adding Partial Charges for Small Molecules

Nancy wrote: Hi All, I am trying to add partial charges to nicotinamide adenine dinucleotide (NAD+), for input to molecular simulations. I have been using the UCSF Chimera program to do this. The total charge on this molecule should be -1 (assuming the ionization of NAD+ at pH ~7.0, see a

[gmx-users] Adding Partial Charges for Small Molecules

Hi All, I am trying to add partial charges to nicotinamide adenine dinucleotide (NAD+), for input to molecular simulations. I have been using the UCSF Chimera program to do this. The total charge on this molecule should be -1 (assuming the ionization of NAD+ at pH ~7.0, see attached figure). Wh