<p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Hi Justin and all, </p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;">The same mistake will not be repeated.</span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">The ions are now defined in the residuetypes.dat file and should be grouped together.</p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;"></span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><br></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;">-From lessons learned, comes better performance.</span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;"><span style="font-size: 10pt;">Thank you all.</span></p><p style="border:0; padding:0; margin:0; font-family:'Gulim'; font-size:10pt; cursor: text;">Kester</p><div style="margin-top:30px;margin-left:0.8em;font-size:12px;font-family:돋움,arial;color:#0066CC;font-weight: bold;">--------- 원본 메일 ---------</div><blockquote style="font-size:12px;border-left-style:solid;border-left-width:2px;margin-bottom:0pt;margin-left:0.8em;margin-right:0pt;margin-top:0pt;padding-left:1em;"><div style="font-family:arial,돋움;line-height:1.5"><b>보낸사람</b> : Justin Lemkul <jalemkul@vt.edu><br><b>받는사람</b> : <gmx-users@gromacs.org><br><b>받은날짜</b> : 2014년 10월 10일(금) 20:38:56<br><b>제목</b> : Re: [gmx-users] v-rescale fatal error<br><!-- original content --><div style="margin-top:5px;"><pre>On 10/10/14 7:36 AM, Kester Wong wrote:
> Hi Mark,
>
>
> 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:
>
> tc-grps = GRA SOL H3O Cl-
>
> ; Time constant (ps) and reference temperature (K)
>
> tau-t = 0.5 0.5 0.5 0.5
>
> ref-t = 300 300 300 300
>
>
> Calculations run fine once I grouped the ions together, or water+ions.
>
You shouldn't couple ions separately from the solvent; that's just not stable.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul@outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul
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</pre></div><!-- original content --><br></div></blockquote></p>
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