<DIV>Ok, Thank you for the advice, but does gromacs support the Hem join with oxygen?????? or it is necessary to built an independent .itp file??????? How can I do that?????????</DIV>
<DIV> </DIV>
<DIV>Thank for your time</DIV>
<DIV>Cesar<BR><BR><B><I>David van der Spoel <spoel@xray.bmc.uu.se></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">On Thu, 2005-02-17 at 10:07 -0800, Cesar Lopez wrote:<BR>> Dear Gromacs users:<BR>> I am working with de haemoglobin in the R and T<BR>> states, mi question is about the molecular oxigen when<BR>> the haemoglobin is oxygenize, Is the topology of that<BR>> molecule in the forcefield gromos 96? Has Anybody<BR>> worked with this molecule before?.<BR>Not worked, but it is tricky. Since the Iron polarizes the oxygen, your<BR>best bet may be to model the molecule as being covalently bound to the<BR>iron, rather than an independent non-polar molecule.<BR>> <BR>> Thank you in advance<BR>> Cesar<BR>> <BR>> __________________________________________________<BR>> Do You Yahoo!?<BR>> Tired of spam? Yahoo! Mail has the best spam protection around <BR>> http://mail.yahoo.com <BR>> _______________________________________________<BR>> gmx-users
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