[gmx-users] Adding multiple different ligands with acpype

Vytautas Rakeviius vytautas1987 at yahoo.com
Tue Jun 20 12:04:53 CEST 2017


Hello,
I try to add multiple and different ligands with acpype and bump into issue "Invalid order for directive atomtypes" discussed before 
(https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2008-July/035223.html)I can comment out other ligands leaving one and then it seems OK.
I do as said in that discussion:I add:
#include "ligand1.acpype/ligand1_GMX.itp"
#include "ligand2.acpype/ligand2_GMX.itp"into topol.top right after:; Include forcefield parameters
#include "amber99sb-ildn.ff/forcefield.itp"
And in bottom ([ molecules ]) I add:ligand1    1
ligand2    1
Exact error:Fatal error:
Syntax error - File isofluraneS_GMX.itp, line 3
Last line read:
'[ atomtypes ]'
Invalid order for directive atomtypes
How I can fix this?


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