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Hi,<br><br>fcstep is only relevant for flexible constraints (hence the fc in the step).<br>It does not affect shells.<br><br>Berk<br><br><hr id="stopSpelling">From: mstukan@slb.com<br>To: gmx-users@gromacs.org<br>Date: Tue, 22 Jun 2010 12:25:29 +0200<br>Subject: [gmx-users] fcstep value for shell particles<br><br>
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<p class="ecxMsoNormal"><span style="font-weight: normal;">Dear all, </span></p>
<p class="ecxMsoNormal"><span style="font-weight: normal;"> </span></p>
<p class="ecxMsoNormal"><span style="font-weight: normal;">I am trying to
perform a simulation with polarizable model using Drude shell particle
approach. What should be the optimum value of fcstep if my shell particle has
zero mass? As far as I can understand, the default value for
fcstep is 0, but can’t understand what does it mean from the
computational point of view.</span></p>
<p class="ecxMsoNormal"><span style="font-weight: normal;">Let say, what should be
fcstep value if one would like to run SW water model by van Maaren and van der
Spoel? </span></p>
<p class="ecxMsoNormal"><span style="font-weight: normal;"> </span></p>
<p class="ecxMsoNormal"><span style="font-weight: normal;">Many thanks in advance,</span></p>
<p class="ecxMsoNormal"><span style="font-weight: normal;">Mikhail</span></p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">=============================================</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">Dr Mikhail Stukan</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">Schlumberger Dhahran Carbonate Research Center,</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">Dhahran Techno Valley - KFUPM,</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">P.O. Box 39011, Dammam / Doha Camp 31942,</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">Kingdom of Saudi Arabia</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">Tel: +966 3 331 0300 ext 6182</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">Fax:+966 3 330 0845<br>
<a href="mailto:mstukan@slb.com">mstukan@slb.com</a></span></p>
<p class="ecxMsoNormal"><span lang="EN-GB"> </span></p>
<p class="ecxMsoNormal"> </p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">=============================================</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">Dr Mikhail Stukan</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">Schlumberger Dhahran Carbonate Research Center,</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">Dhahran Techno Valley - KFUPM,</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">P.O. Box 39011, Dammam / Doha Camp 31942,</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;">Kingdom of Saudi Arabia</span><span style="font-family: 'Arial','sans-serif'; font-weight: normal;"></span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">Tel: +966 3 331 0300 ext 6182</span></p>
<p class="ecxMsoNormal"><span style="font-family: 'Arial','sans-serif'; font-weight: normal;" lang="EN-GB">Fax:+966 3 330 0845<br>
<a href="mailto:mstukan@slb.com"><span style="color: blue;">mstukan@slb.com</span></a></span></p>
<p class="ecxMsoNormal"> </p>
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