Dear forum users, I am new to MD and looking for help and a little tutorial how to create a .gro/.pdb file and calculate atom charges for a molecule I can not find online. I have assembled the molecule's .itp file and I seek help how to calculate charges with OPLS.
molecule: 4-Methoxyphenyl dichloroacetate -- View this message in context: http://gromacs.5086.x6.nabble.com/Calculating-atom-charges-for-ester-tp5013305.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
