[gmx-developers] MCMD, dynamic topology, constraints

Jason de Joannis jdejoan at emory.edu
Wed Jun 15 16:57:34 CEST 2005

 I have found an easy way to toggle various interactions on/off
during a simulation. For example, to turn off RB-dihedral #i,
set its "type" to 0 as follows:
top->idef.il[F_RBDIHS].iatoms[5*i] = 0;

 Then inside the rbdihs() routine make the RB evaluation conditional:
  for(i=0; (i<nbonds); ) {
    type = forceatoms[i++];
    ai   = forceatoms[i++];
    aj   = forceatoms[i++];
    ak   = forceatoms[i++];
    al   = forceatoms[i++];
    if(type) {
      [ evaluate this RB-dihedral... ]

 Now I am trying to find a similar simple approach for toggling LINCS
bond constraints, but this routine has a different structure than those
of the other bonded interactions.


Jason de Joannis, Ph.D.
Emory University
1515 Pierce Dr, Atlanta, GA 30329
Phone: (404) 712-2983
Email: jdejoan at emory.edu

More information about the gromacs.org_gmx-developers mailing list