Dear all, I have to find vibrational spectrum of a protein-ligand complex in water using MD. Can anyone please suggest me what thermostats would be suited for NVT equilibration, NPT equilibration and MD production. I have read that for NVT, berendsen is suited while for NPT and MD part, nose-hoover is used.
Also, what constraints would be suited for finding vibrational spectrum. I plan to use all-H as constraints. Thank you, Bhagyesh -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
