<div>Hi,</div>
<div> </div>
<div>Thank you for the information.</div>
<div> </div>
<div>Is it easier just to use SwissParam as mentioned and straight obtain itp file for my drug?</div>
<div> </div>
<div>Steve<br></div>
<div class="gmail_quote">On Wed, Aug 24, 2011 at 3:57 PM, Jianguo Li <span dir="ltr"><<a href="mailto:ljggmx@yahoo.com.sg">ljggmx@yahoo.com.sg</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">
<div>Hi,</div>
<div> </div>
<div>The .str file contains the information of atomtype, bonds and improper dihedrals, so it is eneough to write a .rtp file. Then using pdb2gmx to generate the itp file. </div>
<div>And you also need to add the missing parameters from CgenFF into the itp parameter files based on chapter 5, as Justin suggested.</div>
<div> </div>
<div>best regards,</div>
<div>Jianguo </div>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><br>
<div style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif"><font face="Tahoma" size="2">
<hr size="1">
<b><span style="FONT-WEIGHT: bold">From:</span></b> Steven Neumann <<a href="mailto:s.neumann08@gmail.com" target="_blank">s.neumann08@gmail.com</a>><br><b><span style="FONT-WEIGHT: bold">To:</span></b> <a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
<b><span style="FONT-WEIGHT: bold">Sent:</span></b> Wednesday, 24 August 2011 20:26:13<br><b><span style="FONT-WEIGHT: bold">Subject:</span></b> [gmx-users] Convert drug Charmm topology to Gromacs<br></font>
<div>
<div></div>
<div class="h5"><br>Dear Gromacs Users,<br> <br>I have generated topology file for CHARMM ff using online server for my small molecule (I obtained .str file). How can I convert it into the Gromacs topology file (.itp)?<br>
<br>Thanks,<br> <br>Steve </div></div></div></div></div></div><br>--<br>gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br><a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br>
</blockquote></div><br>