Re: [gmx-users] NPT-REMD

2013-08-25 Thread Michael Shirts
Pressure should fluctuate significantly. The estimator for the pressure that is generally used is very noisy. The question is, do the pressure averages over, say, 500 ps or 1 ns look about right? On Sun, Aug 25, 2013 at 5:07 PM, Mark Abraham wrote: > On Sun, Aug 25, 2013 at 6:22 PM, rahul seth >

Re: [gmx-users] NPT-REMD

2013-08-25 Thread Mark Abraham
On Sun, Aug 25, 2013 at 6:22 PM, rahul seth wrote: > Hi All, > > I have been trying to perform NPT-REMD with a Protein Substrate and water. > I am trying to use md+nose-hoover thermostat and parrinello-rahman > barostat. However, I am not quite sure about the tau-t and the tau-p that I > should be

[gmx-users] NPT-REMD

2013-08-25 Thread rahul seth
Hi All, I have been trying to perform NPT-REMD with a Protein Substrate and water. I am trying to use md+nose-hoover thermostat and parrinello-rahman barostat. However, I am not quite sure about the tau-t and the tau-p that I should be using here. I paste a part of my mdp file below: define

[gmx-users] NPT REMD

2009-11-30 Thread Changwon Yang
Hello everyone, I'm trying to perform REMD simulation at NPT emsemble. Here I have some question. 1) Using parrinello-rahman pressure coupling, REMD simulation is unstable at high temperature. (highest temperature ~400K). 2) Using berendsen T-coupling and P-coupling scheme..(tau_t = 0.1ps