Nathan,
The experimental data ideally corresponds to an infinitely long,
well-converged MD simulation at the corresponding set of temperature and
pressure, not after EM
and most certainly not after just filling a box, where spacing is
according to a preset cut-off and not due to interatomic
Hi Nathan,
Yes, placement of molecules neglects the interactions. You need to simulate
the stuff before drawing conclusions.
Cheers,
Tsjerk
On Mar 31, 2015 8:43 AM, Nathan K Houtz nho...@purdue.edu wrote:
Hello Gromacs users,
I tried to create a 6.5 nm cubic box of tetrolic acid (otherwise
