I think the minimum coordinates are (0,0,0)

Srinivasa
On 12/03/2018 18:01, Chhavi Yadav wrote:
Hi Justin,
Thanks for the reply.

I meant this : In our application, we need to randomly sample coordinates
for atoms. When we were doing that, we got an error message for one of the
random coordinate samples because the sample coordinate was smaller than
the minimum coordinates. What is this minimum coordinate and how can I find
its value?

I hope the question is clear now.

Thanks,
Chhavi

On Mon, Mar 12, 2018 at 1:43 PM, Justin Lemkul <jalem...@vt.edu> wrote:


On 3/12/18 1:30 PM, Chhavi Yadav wrote:

Hello,

This is regarding the minimum size or resolution used in gromacs for
sampling coordinates of atoms. I know that the maximum size is the matrix
box. Can someone please let me know what the minimum is?

I'm not sure if this is the answer to your question, but GROMACS can
perform MD for any number of particles. The minimum box size depends on the
cutoff values required for a given force field, as required by the minimum
image convention, but one could simulate even a few atoms in the gas phase
if desired.

-Justin

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