Re: [AMBER] Prmtop for protein + 2 identical ligands has wrong dihedral parameters for the second ligand. LEaP bug?

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From: Pengfei Li <ambermailpengfei.gmail.com>
Date: Fri, 20 Nov 2020 10:14:22 -0500

Hi Mariano,

I do not know the reason causing the additional torsion parameters when you use the first strategy. Can you send me a separate email to my email (ambermailpengfei.gmail.com) with the tleap input files (including the cited pdb, mol2, and frcmod files) for the first and second strategies? I can help to check.

Pengfei

> On Oct 26, 2020, at 5:18 AM, Mariano Curti <mcurti.iciq.es> wrote:
>
> on

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Received on Fri Nov 20 2020 - 07:30:03 PST