Dear ambertools users,Hello, I am new with ambertools and I have a question.I have tried to take the construction from different tutorials and make amber inputs for simple molecule like ethane, but I have failed in both ways when I use the 1) xleap or 2) tleap with mol2 file generated by antechamber.In the later case the error is as follows,Any help is highly appreciated.Sina
Unknown residue: eth number: 0 type: Terminal/last..relaxing end constraints to try for a dbase match
/usr/data/safaei/programs/amber18/bin/teLeap: Warning! -no luckCreating new UNIT for residue: eth sequence: 1Created a new atom named: C1 within residue: .R<eth 1>Created a new atom named: C2 within residue: .R<eth 1>Created a new atom named: H5 within residue: .R<eth 1>Created a new atom named: H6 within residue: .R<eth 1>Created a new atom named: H7 within residue: .R<eth 1>Created a new atom named: H8 within residue: .R<eth 1>Created a new atom named: H9 within residue: .R<eth 1>Created a new atom named: H10 within residue: .R<eth 1> total atoms in file: 8 The file contained 8 atoms not in residue templatesLoading parameters: ./frcmod.ethaneReading force field modification type file (frcmod)Reading title:Remark line goes hereBox dimensions: 2.168000 1.886000 1.632000Checking Unit.FATAL: Atom .R<eth 1>.A<C1 1> does not have a type.FATAL: Atom .R<eth 1>.A<C2 2> does not have a type.FATAL: Atom .R<eth 1>.A<H5 3> does not have a type.FATAL: Atom .R<eth 1>.A<H6 4> does not have a type.FATAL: Atom .R<eth 1>.A<H7 5> does not have a type.FATAL: Atom .R<eth 1>.A<H8 6> does not have a type.FATAL: Atom .R<eth 1>.A<H9 7> does not have a type.FATAL: Atom .R<eth 1>.A<H10 8> does not have a type.
/usr/data/safaei/programs/amber18/bin/teLeap: Fatal Error!Failed to generate parameters
Exiting LEaP: Errors = 1; Warnings = 2; Notes = 0.
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Received on Thu May 23 2019 - 07:00:03 PDT
