Dear GROMACS Users,
I have a problem when running genbox_mpi.
Below is information from the console.
[lswiercz@nostromo ~/gromacs]$ srun --nodes 1 genbox_mpi -cp
1AKI_newbox.gro -cs spc216.gro -p topol.top -o solvated.gro
srun: job 5026 queued and waiting for resources
srun: job 5026 has been
Dear GROMACS Users,
I have a few questions:
1. Do GROMACS uses somehow possibilities of quantum mechanics?
2. As a solvent I can use a vacuum?
3. What are the limits to the size of the simulation is GROMACS (I mean
here mainly for the maximum number of atoms in the simulation)
Best Regards
Thanks for the quick reply.
Could you give some examples of good and the currently
recommended QM packages?
Best Regards
Lukasz
2014-07-22 21:40 GMT+02:00 Justin Lemkul jalem...@vt.edu:
On 7/22/14, 3:37 PM, lswierczewski . wrote:
Dear GROMACS Users,
I have a few questions:
1. Do
