<p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">Hi Mark, </p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;"><br></p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">I think it was due to the charged groups in my temp. coupling setting; I had the H3O cation(s) and Cl anion(s) grouped separately:</p><p style="border: 0px; padding: 0px; margin: 0px; cursor: text;">tc-grps = GRA SOL H3O Cl-</p><p style="border: 0px; padding: 0px; margin: 0px; cursor: text;">; Time constant (ps) and reference temperature (K)</p><p style="border: 0px; padding: 0px; margin: 0px; cursor: text;">tau-t = 0.5 0.5 0.5 0.5</p><p style="border: 0px; padding: 0px; margin: 0px; cursor: text;">ref-t = 300 300 300 300</p><div style="font-family: Gulim; font-size: 10pt;"><br></div><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">Calculations run fine once I grouped the ions together, or water+ions.</p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">This only happens with the v-rescale thermostat.</p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">Thank you for the feedback nonetheless!</p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;"><br></p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;"><br></p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">Regards,</p><p style="font-family: Gulim; font-size: 10pt; border: 0px; padding: 0px; margin: 0px; cursor: text;">Kester</p><div style="font-family: 돋움, arial; font-size: 12px; margin-top: 30px; margin-left: 0.8em; color: rgb(0, 102, 204); font-weight: bold;">--------- 원본 메일 ---------</div><blockquote style="font-family: Gulim; font-size: 12px; border-left-style: solid; border-left-width: 2px; margin: 0pt 0pt 0pt 0.8em; padding-left: 1em;"><div style="font-family:arial,돋움;line-height:1.5"><b>보낸사람</b> : Mark Abraham <mark.j.abraham@gmail.com><br><b>받는사람</b> : Discussion list for GROMACS us <gmx-users@gromacs.org><br><b>받은날짜</b> : 2014년 10월 10일(금) 19:13:31<br><b>제목</b> : Re: [gmx-users] v-rescale fatal error<br><!-- original content --><div style="margin-top:5px;"><pre>Hi,
That results from a recent bug fix. What is in your temperature coupling
group?
Mark
On Oct 10, 2014 6:33 AM, "Kester Wong" <kester2014@ibs.re.kr> wrote:
> Dear all,
>
>
> I wanted to use v-rescale thermostat for a NVT run, however, I have been
> getting error as such:
>
> The v-rescale thermostat was called with a group with #DOF=2.999250, but
> for #DOF<3 only integer #DOF are supported
>
>
> Has anyone experienced similar issue before? I could not find much
> information about it online.
>
>
>
> Regards,
>
> Kester
>
>
>
>
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</kester2014@ibs.re.kr></pre></div><!-- original content --><br></div></blockquote></p>
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