Re: [gmx-users] Acetonitrile and isopropanol with CHARMM ff

2017-07-05 Thread Justin Lemkul
On 7/5/17 5:15 AM, Sonia Milena Aguilera Segura wrote: Dear GROMACS users, I am currently interested in studying properties of some solvents, among them acetonitrile and isopropanol. I would like to use CHARMM force field for compatibility with other molecules and I am taking my initial

[gmx-users] Acetonitrile and isopropanol with CHARMM ff

2017-07-05 Thread Sonia Milena Aguilera Segura
Dear GROMACS users, I am currently interested in studying properties of some solvents, among them acetonitrile and isopropanol. I would like to use CHARMM force field for compatibility with other molecules and I am taking my initial structure files from virtualchemistry.org. Does someone know