<div>Dear gmx users</div>
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<div>I want to simulate propane molecule and I use PRODGE website to generate both .gro and .top file.</div>
<div>Then I run the grompp program and there is an error said that</div>
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<div>Fatal error:<br>Invalid order for directive moleculetype, file ""topol.top"", line 17<br></div>
<div>and below is my topology file of a propane molecule</div>
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<div>; <br>; <br>; This file was generated by PRODRG version 071121.0636<br>; PRODRG written/copyrighted by Daan van Aalten<br>; and Alexander Schuettelkopf<br>; <br>; Questions/comments to <a href="mailto:dava@davapc1.bioch.dundee.ac.uk">dava@davapc1.bioch.dundee.ac.uk</a><br>
; <br>; When using this software in a publication, cite:<br>; A. W. Schuettelkopf and D. M. F. van Aalten (2004).<br>; PRODRG - a tool for high-throughput crystallography<br>; of protein-ligand complexes.<br>
; Acta Crystallogr. D60, 1355--1363.<br>; <br>; </div>
<div>[ moleculetype ]<br>; name nrexcl<br>DRG 3</div>
<div>[ atoms ]<br>; nr type resnr resid atom cgnr charge mass<br> 1 CH3 1 DRG CAA 1 -0.007 15.0350 <br> 2 CH2 1 DRG CAB 1 0.015 14.0270 <br> 3 CH3 1 DRG CAC 1 -0.008 15.0350 </div>
<div>[ bonds ]<br>; ai aj fu c0, c1, ...<br> 1 2 1 0.153 334720.0 0.153 334720.0 ; CAA CAB <br> 2 3 1 0.153 334720.0 0.153 334720.0 ; CAB CAC </div>
<div>[ pairs ]<br>; ai aj fu c0, c1, ...</div>
<div>[ angles ]<br>; ai aj ak fu c0, c1, ...<br> 1 2 3 1 111.0 460.2 111.0 460.2 ; CAA CAB CAC </div>
<div>[ dihedrals ]<br>; ai aj ak al fu c0, c1, m, ...</div>
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<div>Please help me figure out what is the error</div>
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<div>Thanks for advance</div>
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<div>Suwit<br></div>