[Top][All Lists]
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]
[ESPResSo] possible bug in rigid bonds in forces.h ?
From: |
Ana Vila Verde |
Subject: |
[ESPResSo] possible bug in rigid bonds in forces.h ? |
Date: |
Tue, 03 Jun 2008 16:01:24 +0200 |
User-agent: |
Thunderbird 2.0.0.14 (X11/20080501) |
Hi all,
I noticed that in forces.h (espresso-2.0.5l), array forces is not
initialized in the part corresponding to rigid bonds.
#ifdef BOND_CONSTRAINT
case BONDED_IA_RIGID_BOND:
//add_rigid_bond_pair_force(p1,p2, iaparams, force, force2);
bond_broken = 0;
break;
#endif
Shouldn't it be initialized to zero to prevent unphysical forces to be
added to the particles? (see "case 1" further down in the subroutine)
#ifdef BOND_CONSTRAINT
case BONDED_IA_RIGID_BOND:
//add_rigid_bond_pair_force(p1,p2, iaparams, force, force2);
bond_broken = 0;
f*orce[0]=0.; force[1]=0;force[2]=0; // added by ana*
break;
#endif
I realize that most likely I am missing something that explains why this
initialization is not necessary, but I've struggled with this for a
while so I figured it was time to ask the experts. Thank you all for
any help you can provide here.
Ana
--
_______________________________________________________
Ana Vila Verde
Post-doctoral scholar
FOM Institute for Atomic and Molecular Physics [AMOLF]
P.O.Box 41883
1009 DB Amsterdam
The Netherlands
Phone: +31-20-6081392
Fax: +31-20-6684106
E-mail: address@hidden
University of Minho
Physics Center
Campus de Gualtar
4710-057 BRAGA
Portugal
E-mail:address@hidden
_______________________________________________________
- [ESPResSo] possible bug in rigid bonds in forces.h ?,
Ana Vila Verde <=