Re: [gmx-users] Re: Computing the total electrostatic energy (short range, 1-4, and Ewald) of an atom

2012-04-03 Thread Mark Abraham
On 4/04/2012 12:11 AM, Andrew DeYoung wrote: Greetings, Thank you so much, Mark! Do you know if it is possible to extract just the real-space part (not the reciprocal space part) of the Ewald summation? (By "Ewald summation," I mean either the standard Ewald summation or PME.) That's what Co

[gmx-users] Re: Computing the total electrostatic energy (short range, 1-4, and Ewald) of an atom

2012-04-03 Thread Andrew DeYoung
Greetings, Thank you so much, Mark! Do you know if it is possible to extract just the real-space part (not the reciprocal space part) of the Ewald summation? (By "Ewald summation," I mean either the standard Ewald summation or PME.) Thank you very much! Andrew DeYoung Carnegie Mellon Universi