[gmx-developers] Regd. overriding table calculation....

[Anjan Raghunathan]

Hi,
   Is it proper to override the table indice creation for the coulomb part of force calclation by including the following for the fr->eeltype switch case statement in src/mdlib/tables.c ?

  case eelNEW:
     tabsel[etiCOUL]=etabCOUL;
     fprintf(stderr,"Using user non-table option\n");
     break;
   I need to do this to avoid gromacs from accessing any coulomb interaction calculationj table as I am calculating the interaction separately.
   
    Also what could cause a sudden increase in the temperature beyond 'limits'. Does adding coulombic interaction on the 'freezed' atoms cause any such problem as gromacs probably tries to 'remove' this force in some way or the other?
    One more. What other parameters other than force and potential energy(thro updating Vlr) need to be updated in a call to an electrostatic interation calculation like the do_pme() or do_poisson() in force.c ?

    
thanks,
Anjan
_______________________________________

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