Re: [gmx-users] How to assign charge group for ester?

You neglected to mention what Force Field you are using. See Also: http://lists.gromacs.org/pipermail/gmx-users/2011-April/060752.html On 2012-07-03 10:47:25AM -0400, zifeng li wrote: > Dear users, > > I use gromacs version 4.5.4 and is building residues of my own polymer which > has a ester gro

[gmx-users] How to assign charge group for ester?

Dear users, I use gromacs version 4.5.4 and is building residues of my own polymer which has a ester group (COOR). Should I consider the ester as one neutral group or split it into two groups( -COO and -R) ? Here's some information I find: 1. Should consider them as one group. Based on the fact