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 <ayazan...@hotmail.com>wrote: > 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 > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Alan Wilter SOUSA da SILVA, DSc Bioinformatician, UniProt European Bioinformatics Institute (EMBL-EBI) European Molecular Biology Laboratory Wellcome Trust Genome Campus Hinxton Cambridge CB10 1SD United Kingdom Tel: +44 (0)1223 494588 -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
