[gmx-users] simulations of crystal cell possible?

Mark Abraham mark.abraham at anu.edu.au
Sat Nov 18 09:14:48 CET 2006

> hello everyone,
> does anybody know how to simulate crystal cells in gromacs?
> since the cell size has to be no smaller than twice the cutoff.
> and if cutoff is too small, the program terminates because of the thus
> caused too high energy. my cell is very small about 0.7 nm.

Simulate more than one periodic cell, being careful to construct periodic
velocities. Perhaps easier said than done, but creating one and
replicating by hand would be possible - but you'd have to read the source
code closely.


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