[gmx-developers] regd do_fnbf() non bonded interaction calculation

Anjan Raghunathan araghuna at uiuc.edu
Wed Feb 4 00:13:04 CET 2004

Hi all,
    I'd like to know if there is a way to switch off the electrostatic calculation (short range) that is done in do_fnbf() function called from force() function(Retain the other non bonded interaction calculations though).

    Actually I need to go to this complication as I need to actually prevent the coulomb part calculation(just want the non electrostatics interaction to be calculated), though there are charges present in the system.

     Could anyone suggest ideas abt any one of these problems?


Anjan V. Raghunathan
Graduate Research Assistant
Computational Electronics Group
3213 Beckman Institute,
Univ. of Illinois at Urbana-Champaign.

E-mail:araghuna at uiuc.edu 
Off: 217-244-1964
Res: 217-355-5418

More information about the gromacs.org_gmx-developers mailing list