[gmx-users] Coefficients for user-defined tabulated potentials (topol.top + table.xvg)

oefficients were set explicitly in the topology and not in the user tables. Thanks in advance -- ------- David Waroquiers, Phd Student European Theoretical Spectroscopy Facility (ETSF) Unité de Physico-Chimie et de Physique des Matéria

[gmx-users] Problem with user-defined potentials

; Output parameters nstxout = 100 nstxtcout = 1000 -- ------- David Waroquiers, Phd Student European Theoretical Spectroscopy Facility (ETSF) Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université

[gmx-users] Problem to simulate silica melts and amorphous silica with BKS potentials

and V=V_BKS(r) for r > r0. If it's not possible analytically, I assume I should use a user specified potential function by making a table.xvg file with the x, f(x), f'(x), etc ... as it is mentioned in the manual (p133 and p148) ? David Waroquiers - PhD Student Université Catholique d

[gmx-users] Problem to simulate silica melts and amorphous silica with BKS potentials

from one I found in this forum) and conf.gro files are attached. Maybe I should disable the Gromacs forcefields in the grompp.mdp file ? I'm new to GROMACS so any advice is welcome :-) David Waroquiers - PhD Student Université Catholique de Louvain Laboratoire de Physico-Chimie et de Physiqu