[gmx-users] contribution of inter-molecular distance restraints to the virial

[Alexander Kuhn]

Hi,
we use half-harmonic distance restraints between COM of a solute and a
number of waters around it.
Does Gromacs (gromacs-4.6.3) account for the contribution of these
inter-molecular distance restraints to the virial?

Where can it be found/included in the code? In disre.c ?

We found the virial contribution to the pull code in pull.c:

if (vir && bMaster) {
             /* Add the pull contribution to the virial */
             for(j=0; j<DIM; j++)
             {
                 for(m=0; m<DIM; m++)
                 {
                     vir[j][m] -= 0.5*f[j]*r_ij[g][m];
                 }
             }
Can it be done in a similar way for the distance restraints?

Thanks, Alex

---
Alexander Kuhn, M.Sc.
Lehrstuhl fuer Theoretische Chemie
Ruhr-Universitaet Bochum
phone: ++49 (0)234 32 21570
email: Alexander.B.Kuhn at rub.de
http://www.molecular-simulation.org