[gmx-developers] Contribution of inter-molecular distance restraints to the virial

Alexander Kuhn Alexander.B.Kuhn at ruhr-uni-bochum.de
Tue May 5 09:40:53 CEST 2015

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

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