Hi Andrew,
looking at your protocol, perhaps I can help thermo- and barostating.
This are very important issues as they decide if your final trajectory
samples a canonical phase space that should correspond to the desired
ensemble( Tuckerman and Martyna, J. Phys. Chem. B 2000, 104, 159-178,
Hi,
In the past few weeks, I have run some simulations of 254 water molecules.
Although I got some results, I did not do things in the best way. For
example, I threw away my equilibrated ensemble before doing my production
run, as was kindly pointed out to me on this mailing list last week. In
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