Dear Gromacs users I want to calculate Gibbs free energy too,but about Protein-drug binding. Please guide more clearly,what texts I need to read for learning how can I do it? Besides,g-energy has an option for estimating free energy from trajectory file(-fee option) I thought if I had a trajectory file of binding state I could estimate binding free energy by this option. am I right? does it give me Gibbs free energy?(Is this equall to binding free energy?) thanks in advance Mohsen
On Tue, Oct 19, 2010 at 2:56 PM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > shahab shariati wrote: > >> Hi gromacs users >> Can I use gromacs for obtaining Gibbs free energy of binding of protein >> and dna? >> >> > Yes. I would suggest you read about potential of mean force calculations. > > -Justin > > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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