RE: [gmx-users] UA simulation of PEO melt

2009-05-12 Thread Zuzana Benkova
Subject: Re: [gmx-users] UA simulation of PEO melt Hi Zuzana, I'm actually working on the paramaterization of polyethers with the GROMOS developers. Currently in G53a?, there's no such torsion O-C-C-O in GROMOS and I don't advice to use any combination of existing monoethers. I c

Re: [gmx-users] UA simulation of PEO melt

2009-05-12 Thread patrick fuchs
Hi Zuzana, I'm actually working on the paramaterization of polyethers with the GROMOS developers. Currently in G53a?, there's no such torsion O-C-C-O in GROMOS and I don't advice to use any combination of existing monoethers. I could figure out that they give the wrong free energy of hydration

[gmx-users] UA simulation of PEO melt

2009-05-12 Thread Zuzana Benkova
Dear GROMACS users I want to run simulations of polyethyleneoxide melt. In literature I have found united atoms force fields that performed well for this kind of simulation. For dihedral potential I need to extend the Ryckaert-Bellemans potential up to the order of six. I have looked at the mailin