[gmx-users] Calculating atom charges for ester

pp0ta187 p0ta at live.com
Fri Dec 13 12:39:46 CET 2013

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.

More information about the gromacs.org_gmx-users mailing list