Antw: [gmx-users] Coarse-graining and cut-offs

Hi Thomas, Wouldn't it be an idea to smooth this tabulated potential within some range down to zero (1.0-1.4). One could use a simple single-exponential decay in a switch-function manner. Just one suggestion and maybe not your solution. Bests, Emanuel >>> Thomas Schlesier 13.01.12 14.29 Uhr >>

[gmx-users] Coarse-graining and cut-offs

Dear all, first of all, sorry to this rather conceptional question, which is not totally to GROMOACS related. But probably anyone of you can help. In my simulations I use mesitylene as a solvent. In future i want to coarse-grain the full atomic mesitylene to an effective one-particle. For thi