[gmx-users] energy drift in nve with conservative parameters

[Erik Lindahl]

> I think that the current version of GROMACS doesn't allow rvdw < 
> rlist, but
> this is an artifact of the use of rlist being used as an option for 
> where
> short-range / long-range cutoffs are, and can be changed in the one 
> line of
> code (Erik, do you remember where that line is?) where it's checked 
> for in
> grompp without any ill effects.  It will be fixed in the next gromacs 
> version,
> as I understand.

src/kernel/readir.c

The best way to find the line is to set rlist>rvdw, run grompp and then 
search for
the error message you are getting. This was a user-friendliness check 
that went
a bit too far by disallowing a reasonable option...

Cheers,

Erik