my system is simple gas and is interacting under simple LJ potential.
isn't there a simpler way to do a simulation for a constant energy mode?<br>
i can remove pressure couling and temp. coupling. what kind of rigorous
bond constraint algos do you mean? can you throw some more light on
this topic? <br>
<br>
thanking you,<br>
karamyog.<br><br><div><span class="gmail_quote">On 5/17/06, <b class="gmail_sendername">Mark Abraham</b> <<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</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;">
karamyog singh wrote:<br>> dear gromaxers.. how do i simulate a system under constant energy mode.<br><br>Don't perturb the energy.... that is, don't use temperature or pressure<br>regulation and use rigorous bond constraint algorithms. Be aware that
<br>use of cut-offs is inherently non-conservative of energy... watch the<br>total energy closely.<br><br>Mark<br>_______________________________________________<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">
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