[gmx-users] modify lennard jones parameters to time-dependent

Dear all, Is there any way to modify the LJ potential as a time dependent value, e.g. V(r)=4*e(t)*((sigma/r)^12-(sigma/r)^6), here e(t) is time-dependent, for instance, e(t)=e0*cos(w*t)? If the code needs to be modified, which C file should I find? Xinghua

[gmx-users] g_rdf for 2D problem

Dear gmx users, I wonder if anyone here successfully excuted the command g_rdf for 2D case. Say ~bin/g_rdf -f -s -n -xy here -xy is added for 2d calculation. In my case, the calculation is always stuck at the following stage: Select a group: 1 Selected 1: 'reference' Select a group: 3 Selected 3:

[gmx-users] modify the Lennard Jones potential

Hi guys, I want to modify the Lennard Jones potential, i.e. to add some term in this equation. I wonder if anyone know which source file should I modify. Best regards Xinghua ___ gmx-users mailing listgmx-users@gromacs.org http://www.gromacs.org/ma

[gmx-users] constrain atoms at the moving sites

ction CONSTRAINT. Yet the problem is that in this code we have only one reference group. If I have many atoms to be constrained at different reference sites, how can I do? Xinghua Shi Brown University ___ gmx-users mailing listgmx-users@gromacs.org