Re: FATAL ERROR: Must have either an initial temperature or a velocity file

From: Joao Ribeiro (jribeiro_at_ks.uiuc.edu)
Date: Mon Jul 29 2019 - 09:03:36 CDT

Hi all,

 

This error is generated by the first implementation of QM/MM simulations in QwikMD. This issue was then resolved, and one can have access to a “fixed” version by using the latest alpha versions of VMD, of by sourcing the QwikMD beta version available at http://www.ks.uiuc.edu/Research/qwikmd/

 

Best,

 

João

 

From: <owner-namd-l_at_ks.uiuc.edu> on behalf of "Vermaas, Joshua" <Joshua.Vermaas_at_nrel.gov>
Reply-To: <namd-l_at_ks.uiuc.edu>, "Vermaas, Joshua" <Joshua.Vermaas_at_nrel.gov>
Date: Sunday, July 28, 2019 at 2:46 PM
To: "namd-l_at_ks.uiuc.edu" <namd-l_at_ks.uiuc.edu>, "xzhfood_at_njau.edu.cn" <xzhfood_at_njau.edu.cn>
Subject: RE: namd-l: FATAL ERROR: Must have either an initial temperature or a velocity file

 

Add in a "temperature $temperature" line, since that is what the error message wants you to do. I'm a bit confused as to what you mean by the tkconsole, as NAMD doesn't have one. Are you running interactive MD? Putting in commands in the tkconsole within VMD doesn't actually eliminate the error message--B_3647235816_713133573--

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