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? -- Gromacs Users mailing list
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