can you please send this paper to me? email address : <a href="mailto:karamyog.singh@gmail.com">karamyog.singh@gmail.com</a><br>
<br>
regards, <br>
karamyog.<br><br><div><span class="gmail_quote">On 5/22/06, <b class="gmail_sendername">David van der Spoel</b> <<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
A B wrote:<br>> I am curious about the reason for the heating that allegedly occurs with<br>> cutoffs in NVE simulations ("The use of (electrostatic) cutoffs is well<br>> known to cause heating in NVE simulations."). This should not, and does
<br>> not, happen if an appropriate smoothing function is applied. Does this<br>> heating mean that cutoffs are implemented in a sub-optimal fashion in<br>> GROMACS, or is it just a bug? Adding a heat bath would just hide the
<br>> symptom, since there would still be an energy flow from the heat source,<br>> so simulations in other ensembles would also be affected?<br><br>Please refer to my recent paper, J. Chem. Theor. Comp. 2 (2006) 1-11.
<br><br>><br>> _________________________________________________________________<br>> Lev livet lite sundare. MSN Hälsa. <a href="http://www.msn.se/halsa/">http://www.msn.se/halsa/</a><br>><br>> _______________________________________________
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http://www.gromacs.org/mailing_lists/users.php</a><br><br><br>--<br>David.<br>________________________________________________________________________<br>David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
<br>Dept. of Cell and Molecular Biology, Uppsala University.<br>Husargatan 3, Box 596, 75124 Uppsala, Sweden<br>phone: 46 18 471 4205 fax: 46 18 511 755<br><a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se
</a> <a href="mailto:spoel@gromacs.org">spoel@gromacs.org</a> <a href="http://folding.bmc.uu.se">http://folding.bmc.uu.se</a><br>++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++<br>_______________________________________________
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