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Hi Marcelo<BR>
your molecules are not in a box, the head of the pdb you sent to me is:<BR>
<BR>
HEADER <BR>
TITLE Built with Packmol <BR>
REMARK Packmol generated pdb file <BR>
REMARK Home-Page: <A HREF="http://www.ime.unicamp.br/~martinez/packmol">http://www.ime.unicamp.br/~martinez/packmol</A><BR>
REMARK<BR>
ATOM 1 C1 HEX A 1 17.953 31.169 8.840 1.00 20.00 C+0<BR>
ATOM 2 C2 HEX A 1 18.510 32.451 9.461 1.00 20.00 C+0<BR>
ATOM 3 C3 HEX A 1 18.321 33.614 8.486 1.00 20.00 C+0<BR>
ATOM 4 C4 HEX A 1 18.878 34.896 9.108 1.00 20.00 C+0<BR>
ATOM 5 C5 HEX A 1 18.689 36.059 8.133 1.00 20.00 C+0<BR>
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<BR>
there are no walls there.<BR>
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Cheers,<BR>
<BR>
Ángel.<BR>
<BR>
<BR>
<BR>
On Tue, 2011-01-11 at 20:31 +0000, Marcelo Silva wrote:
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<PRE>
Angél,
I'm sending you my initial pdb in attachment. I chose the box size to
fit the experimental density.
I am just trying to get simple properties of the pure compounds hexane
and perfluorohexane and of a mixture 0.5 hexane/perfluorohexane (density
mainly). But maybe I just need a long molecular dynamics equilibation
step rather than simulated annealing to get a good starting configuration.
Perhaps what went "wrong" is that the system was at temperatures much
higher than hexane boiling point and it started to form clusters.
Best regards,
Marcelo
</PRE>
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