[gmx-developers] Flat-bottom position restraints: printing of instantaneous forces
mandar.kulkarni.chem at gmail.com
Mon Nov 13 07:26:47 CET 2017
Dear Gromacs Developers,
I am running osmotic pressure simulation using GROMACS 5.0.7 version. I am
applying flat-bottom potential similar to the work of Lay et al. (J. Chem
Theory Comput., 2016,12, 1401).
I have provided reference pdb which has Z-coordinates of solute atoms to be
restrained are set to the value of half of the box length in Z-direction
and layer like potential is applied using posre.itp with a format shown
[ position_restraints ]
; i funct g r k
1 2 5 2.8 1000
I would like to print instantaneous force acting on the wall due to solute
atoms while running a simulation. I guess that forces are calculated in
"position-restraints.cpp" file and Line 293 gives the total force acting on
the wall for layer-like flat bottom potential.
for (m = 0; (m < DIM); m++)
f[ai][m] += fm[m];
/* Here we correct for the pbc_dx which included rdist */
vir_diag[m] -= 0.5*(dx[m] + rdist[m])*fm[m];
Please, any guidance to implement printing of instantaneous forces will be
Thanks in advance.
(PS: I am sorry if this is answered previously, but I am unable to find the
similar discussions in archived threads.)
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