<div>Hi Vitaly,</div>
<div>Actually it doe's not work. I tried but I got error messages for both cases. Actually the structure is big and contains a c60 part. Do you have any advice? I could not find in the topology part of archive...</div>
<div>Thanks/Jamie</div>
<div><br><br> </div>
<div class="gmail_quote">On Sun, Aug 9, 2009 at 2:54 AM, Vitaly V. Chaban <span dir="ltr"><<a href="mailto:vvchaban@gmail.com">vvchaban@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi,<br><br>Did you try pdb2gmx, x2top to make .top and then export to .itp?<br>Sometimes also it appears easier to make the topology by hand if your<br>
structure is not big. Please see the topologies for some molecules in<br>the gromacs archive to use them as an example.<br><br>Vitaly<br>
<div class="im"><br>><br>> Dear gmx users,<br>> I need some help for generating a itp file for my molecular structure. I am<br>> using molden and now I have the xyz and pdb files. I read through mailing<br>> list but seems I should provide itp myself. But I don't know the right way<br>
> to do that. Is it using molden and find one-by-one bond sand angles and<br>> dihedrals... . If I have already the itp file for a part of molecule is it<br>> only to add the information of new atoms to the old itp file?? I will really<br>
> appreciate it if someone gives me better ideas and more related information<br>> to make my itp file.<br>><br></div>
<div class="im">> Many Thanks in Advance,<br>> Jamie<br></div>> -------------- next part --------------<br>> An HTML attachment was scrubbed...<br>> URL: <a href="http://lists.gromacs.org/pipermail/gmx-users/attachments/20090808/aaef0139/attachment-0001.html" target="_blank">http://lists.gromacs.org/pipermail/gmx-users/attachments/20090808/aaef0139/attachment-0001.html</a><br>
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