<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Ok.</span></div><div><span>Thanks Justin<br></span></div><div><br></div><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><font face="Arial" size="2"><hr size="1"><b><span style="font-weight:bold;">From:</span></b> Justin A. Lemkul <jalemkul@vt.edu><br><b><span style="font-weight: bold;">To:</span></b> Discussion list for GROMACS users <gmx-users@gromacs.org><br><b><span style="font-weight: bold;">Sent:</span></b> Saturday, August 6, 2011 6:32 PM<br><b><span style="font-weight: bold;">Subject:</span></b> Re: [gmx-users] couldn't find topology match for atom type opls_102<br></font><br><br><br>Amir Abbasi wrote:<br>> Thanks,how can I solve it?<br>> <br><br>I already provided on
suggestion, and without a clear description of what you're doing and what you've tried, I won't venture any further guesswork.<br><br>-Justin<br><br>> ------------------------------------------------------------------------<br>> *From:* Justin A. Lemkul <<a ymailto="mailto:jalemkul@vt.edu" href="mailto:jalemkul@vt.edu">jalemkul@vt.edu</a>><br>> *To:* Amir Abbasi <<a ymailto="mailto:amir.abbasi69@yahoo.com" href="mailto:amir.abbasi69@yahoo.com">amir.abbasi69@yahoo.com</a>>; Discussion list for GROMACS users <<a ymailto="mailto:gmx-users@gromacs.org" href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a>><br>> *Sent:* Saturday, August 6, 2011 4:08 PM<br>> *Subject:* Re: [gmx-users] couldn't find topology match for atom type opls_102<br>> <br>> <br>> <br>> Amir Abbasi wrote:<br>> ><br>> > while running grommp_d I see this error.<br>> ><br>> > Couldn't find
topology match for atomtype opls_102<br>> > Aborted<br>> ><br>> <br>> The error arises when you try to use an atom type in an implicit solvent calculation which does not have proper GB parameters. opls_102 corresponds to the OPLS-UA N atom in RNH3+, which is probably not much different from the OPLS-AA equivalent in terms of its radius and scaling factor. Perhaps you should consider using OPLS-AA, for which GB parameters are implemented.<br>> <br>> -Justin<br>> <br>> -- ========================================<br>> <br>> Justin A. Lemkul<br>> Ph.D. Candidate<br>> ICTAS Doctoral Scholar<br>> MILES-IGERT Trainee<br>> Department of Biochemistry<br>> Virginia Tech<br>> Blacksburg, VA<br>> jalemkul[at]vt.edu | (540) 231-9080<br>> <a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>> <br>> ========================================<br>> <br>> <br><br>-- ========================================<br><br>Justin A. Lemkul<br>Ph.D. Candidate<br>ICTAS Doctoral Scholar<br>MILES-IGERT Trainee<br>Department of Biochemistry<br>Virginia Tech<br>Blacksburg, VA<br>jalemkul[at]vt.edu | (540) 231-9080<br><a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br><br>========================================<br>-- gmx-users mailing list <a ymailto="mailto:gmx-users@gromacs.org" 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
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