[gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat

Mark Abraham mark.abraham at anu.edu.au
Tue Aug 3 05:21:37 CEST 2010

The simplest explanation for your observations is that you were not running the ensembles you think you were running. Check your input .mdp files and output .log files for confirmation about the algorithms that were actually being used.


----- Original Message -----
From: 양창원 <sht_ycw79 at hotmail.com>
Date: Tuesday, August 3, 2010 12:21
Subject: [gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat
To: gmx-users at gromacs.org


> Hello! > I did some simulation with a protein  moleculesusing the v-rescale thermostat. First I
> ran a simulation in the NVT  ensemble with md-vv intergrator , conserved 
> energy was constant , but  temperature is too low or too high. 
> Then I tried simulating  the system with md-vv-avek or leap-frog intergrator ,temperature  is OK, but conserved energy has drift. > Using nose-hoover chain, Temperature is  OK and conserved energy was constant .
> So what is going wrong ?   >   > Thanks in advance.
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