[gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat
gmx3 at hotmail.com
Tue Aug 3 15:47:21 CEST 2010
Indeed v-rescale did not work with md-vv and md-vv-avek.
I have fixed it for the next beta release.
Thanks for reporting this,
From: mark.abraham at anu.edu.au
To: sht_ycw79 at hotmail.com; gmx-users at gromacs.org
Date: Tue, 3 Aug 2010 13:21:37 +1000
Subject: Re: [gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat
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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