[gmx-users] Ligand charge issues

Muhammad Ayaz Anwar ayazanwar at hotmail.com
Mon Sep 2 12:27:35 CEST 2013

Hi Gromacs users,
I am studying the protein-ligand interaction using amber99sb-ILDN force field in gromacs 4.6.2. To create the ligand topology (lipid A), I have used online version of ACPYPE/antechamber.http://webapps.ccpn.ac.uk/acpype/
I have read a lot more time that charge on different atoms are not correct when created through various softwares/scripts. My question is whether ACPYPE/antechamber also fall in this category? If yes, can anyone please provide me with any link from where I can get charge values to assign?
Thank you.mayaz

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