Re: [gmx-users] how to run equilibration when freezing part of an small molecule in vacuum and in water environment?

Dear Dr. Lemkul thank you very much for your answer. I will look on the literature. El lun., 13 de abr. de 2020 a la(s) 12:55, Justin Lemkul (jalem...@vt.edu) escribió: > > > On 4/13/20 10:37 AM, lazaro monteserin wrote: > > Dear Gromacs users > > > > I have three questions about the details of

Re: [gmx-users] how to run equilibration when freezing part of an small molecule in vacuum and in water environment?

On 4/13/20 10:37 AM, lazaro monteserin wrote: Dear Gromacs users I have three questions about the details of running MD of small molecules in gromacs: 1) If I run a MD in vacuum if I freeze part of the nucleoside (lets say the carbons in the sugar) with genrestr, should I use temperature