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