Greetings,
I have been running simulations of 254 SPC/E water molecules using the OPLS
force field. As Nilesh mentioned earlier today, I am using the NPT
ensemble. I am setting the reference pressure at 1 bar, but when I do a
sequence of minimization, equilibration, and dynamics steps, and then
Andrew DeYoung wrote:
Greetings,
I have been running simulations of 254 SPC/E water molecules using the OPLS
force field. As Nilesh mentioned earlier today, I am using the NPT
ensemble. I am setting the reference pressure at 1 bar, but when I do a
sequence of minimization, equilibration, and
On 14/05/2011 11:02 AM, Andrew DeYoung wrote:
Greetings,
I have been running simulations of 254 SPC/E water molecules using the OPLS
Bear in mind that this is a tiny system, and that temperature and
pressure are macroscopic quantities. Reliable measurements of them need
long times and lots o
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