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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