[gmx-users] Reference pressure and pressure fluctuations in an NPT simulation

2011-05-13 Thread Andrew DeYoung
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

Re: [gmx-users] Reference pressure and pressure fluctuations in an NPT simulation

2011-05-13 Thread Justin A. Lemkul
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

Re: [gmx-users] Reference pressure and pressure fluctuations in an NPT simulation

2011-05-13 Thread Mark Abraham
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