On 2014-09-23 23:16, xy21hb wrote:
hi all,
I wonder why g_dos cannot accept -n as supposed?
and why g_dos normally gives very sharp curve, any thoughts on that?
P.S. I use 2 fs to integrate a typical protein-water system.
g_dos is being rewritten from scratch presently, but for typical
applications you want to have pure liquids and have to integrate with
0.2 fs and save coordinated and velocities and energies every 4 fs.
Thanks,
Yao
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