As I stated in the first sentence, I doubt the usefulness of classical
MD for simulating crystallization of NaCl. Whatever I state after that
applies to the case of trying it with classical MD nonetheless. Please
read closely before trying to outwit however you find on this list.
Second, as is cle
Tsjerk,
Well, the best way would be AIMD, no doubt.
William,
Look here
http://www.mpibpc.mpg.de/groups/grubmueller/start/teaching/vorlesung_computerbiophysik_2004/p4/index.html
for an example how freezing/melting of argon is processed by means of
GROMACS.
TW> Hi William,
TW> I'm not very sure y
Hi William,
I'm not very sure you can simulate crystallization of salt with
classical MD. In any case, the force field is not parameterized to
reproduce crystallization or melting c.q. the melted state of NaCl.
It's therefore unlikely that it will produce meaningful results. The
best approach :) w
I see no problems to use gromacs for it. You make find the parameters
in /top/ions.itp (include ions.itp to your topology) in your gromacs directory.
Then you can use 'genconf' to create a system of the desired size.
> hi gmx users,
> Can Gromacs be used to simulate NaCl crystallization a
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