[gmx-users] Ligand charge issues

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

Re: [gmx-users] Ligand charge issues

In https://code.google.com/p/acpype/ you can look the wikis and you see the explanations about the partial charges. The best solution, though not straightforward, would be using http://q4md-forcefieldtools.org/REDS/ Alan On 2 September 2013 11:27, Muhammad Ayaz Anwar