Re: [gmx-users] Question about conserved energy in MTTK

Hi, Thank you for replies. >> I was also facing the same problem. If you check your pressure during >> this NPT run, u can see that it got increased to a higher value. In my case, the situation looks slightly different. The pressure is not increasing at all (see xvg file in [1]), though it is on

Re: [gmx-users] Question about conserved energy in MTTK

Hi, all- I would recommend using Parrinellio-Rahman + Nose-Hoover md + at least until 4.6. A random-walk drift in the conserved energy is actually what MTTK gives -- it's not as conserved as, say, energy conservation, it just has an expectation value of zero drift over time, which means that the

Re: [gmx-users] Question about conserved energy in MTTK

Hi, I was also facing the same problem. If you check your pressure during this NPT run, u can see that it got increased to a higher value. I had posted the same problem few days back, u can follow the thread. It seems MTTK is not stable enough and is not performing well in this context. So I have

[gmx-users] Question about conserved energy in MTTK

Dear list, I am trying to use MTTK barostat in GROMACS 4.5.5. After analyzing the result for a while, I found that the conserved energy (not total energy) of MTTK is drifting during the simulation. The .xvg, .edr files are uploaded at [1] and [2]. It is drifting with a constant ratio of ca. -185