[gmx-users] electrostatic component of the forces

[Mark Abraham]

On 25/05/2012 7:44 PM, Julian Mondon-Garrec wrote:
> Hi all,
>
> I am trying to get the electrostatic forces acting on each atom as a 
> function of time. I have checked the list and all the suggestions are 
> based on rerunning the simulation. Is there not an easy way to print 
> these forces on the fly ?

You can print the whole force "on the fly" with nstfout, but you cannot 
decompose it.

> If not, what is the cleanest way to remove bonded and vdw components 
> from the forces ? One option could be to set all the unwanted 
> interaction to zero in the topology file but I am wondering if there 
> is a safer alternative.

The code permits such a "safe" alternative, by not setting 
GMX_FORCE_BONDED, but there is no way to access that setting from the 
command line. The best you can easily do is mdrun -rerun with parameters 
zeroed.

Mark