Re: [AMBER] Tleap creates only one residue

From: Bill Ross <>
Date: Wed, 16 Sep 2020 20:10:42 -0700

Look at the leap.log for an answer, and compare your PDB to any in the
demos for an idea of what works.

It sounds like a badly-formatted pdb or leap not having libraries loaded.


On 9/16/20 6:43 PM, Farkhad Maksudov wrote:
> Dear Amber developers and users,
> I am trying to create topology and coordinate files for RNA containing
> modifications in ribose sugars of nucleoside. To reach this aim I am
> following recommendations from this tutorial
> I calculated partial charges,
> then I obtained missing parameters using parmchk2 utility.
> After that I loaded mol2 file (containing coordinates, charges and residue
> names) and frcmod file into tleap program and using GAFF force field got
> prmtop file for my system. But for some reason in the output topology file
> RNA is represented as only one large residue named "***" instead of a
> number of separate residues (such as A, C, G and U as it is in input mol2
> file).
> My question is: Why did tleap put all atoms into one residue? And how can I
> fix my prmtop file or make a new one with the correct number of residues?
> Any idea will be appreciated.
> Thank you in advance,
> Farkhad
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Received on Wed Sep 16 2020 - 20:30:03 PDT
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