But what is the real problem about the use of -DFLEXIBLE? Will I get wrong calculations from MD if I define it? Or it is just a matter of time (DFLEXIBLE = take longer) ?? <br><br><br><div class="gmail_quote">2010/2/18 Tsjerk Wassenaar <span dir="ltr"><<a href="mailto:tsjerkw@gmail.com">tsjerkw@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Hi Deisy,<br>
<br>
> define = -DFLEXIBLE<br>
> integrator = md<br>
<br>
Well, probably you'd be better off with 'integrator = steep'. If<br>
you're doing MD, better not define -DFLEXIBLE. But for the rest, you<br>
give little account of what you're doing. What about the workflow,<br>
where in your scheme are we? What are you trying to do? How about some<br>
tutorial material?<br>
<br>
Cheers,<br>
<br>
Tsjerk<br>
<font color="#888888"><br>
--<br>
Tsjerk A. Wassenaar, Ph.D.<br>
<br>
Computational Chemist<br>
Medicinal Chemist<br>
Neuropharmacologist<br>
</font><div><div></div><div class="h5">--<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Maurício Menegatti Rigo<br>Núcleo de Bioinformática do Laboratório de Imunogenética<br>Departamento de Genética<br>Instituto de Biociências<br>Universidade Federal do Rio Grande do Sul <br>